# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0311abc17s
_database_code_depnum_ccdc_archive 'CCDC 1970203'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# 2,5,7,8-(tBu2C6H3)4-bicyclo[4.2.0]octa-1,5,7-triene (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0311abc17s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;


_vrf_PLAT930_0311abc17s          
; 
PROBLEM: FCF-based Twin Law ( 1 0-3)[ 1 0-1] Est.d BASF  0.27 Check
RESPONSE: 
See _oxdiff_twin_items and 
_twin_special_details
;
#====================================================================

_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C64 H88'
_chemical_formula_sum            'C64 H88'
_chemical_formula_weight         857.34
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6350(7)
_cell_length_b                   18.1373(9)
_cell_length_c                   22.0161(10)
_cell_angle_alpha                79.631(4)
_cell_angle_beta                 75.201(4)
_cell_angle_gamma                74.120(4)
_cell_volume                     5396.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3270
_cell_measurement_theta_min      4.4980
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  -0.010
_exptl_absorpt_correction_T_min  10000000.000
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -7 -6 0.0256
3 -7 9 0.0372
-4 4 10 0.0442
-8 -3 -10 0.0688
-1 -9 7 0.0235
1 10 -6 0.0387
8 2 11 0.0862

_exptl_crystal_recrystallization_method 'Crystals grown from SiMe4 at 293 K'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.7154 -6.5925 -5.9756 0.2558 -0.9308 -0.2612
2.6996 -7.0288 8.8462 0.0113 -0.0751 -0.9971
-3.8357 3.9739 10.0950 -0.2658 0.9524 -0.1492
-8.0344 -2.7953 -10.4119 0.7844 0.2231 0.5787
-0.7827 -9.3204 6.5455 0.3520 0.0891 -0.9317
1.2705 9.6059 -6.0102 -0.4032 -0.1035 0.9093
7.7526 1.8702 10.7378 -0.7317 -0.2091 -0.6487

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         6.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00  -5.00   1.00   10.00    --  -42.36 -19.00-120.00  116
  2  ω    -96.00  -2.00   1.00   10.00    --  -42.36 125.00 150.00   94
  3  ω    -96.00  -2.00   1.00   10.00    --  -42.36 125.00-120.00   94
  4  ω    -65.00  31.00   1.00   10.00    --  -42.36  37.00  60.00   96
  5  ω      1.00  82.00   1.00   10.00    --   42.36 -99.00 120.00   81
  6  ω     36.00 134.00   1.00   40.00    --  106.00 -61.00 150.00   98
  7  ω     34.00 121.00   1.00   40.00    --  106.00-125.00-150.00   87
  8  ω     78.00 176.00   1.00   40.00    --  106.00  61.00   0.00   98
  9  ω     36.00 134.00   1.00   40.00    --  106.00 -61.00 -60.00   98
 10  ω     26.00 151.00   1.00   40.00    --  106.00 -15.00-180.00  125
 11  ω     25.00 109.00   1.00   40.00    --  106.00 -94.00  90.00   84
 12  ω     25.00 109.00   1.00   40.00    --  106.00 -94.00-150.00   84
 13  ω     82.00 178.00   1.00   40.00    --  106.00  30.00 150.00   96
 14  ω     34.00 121.00   1.00   40.00    --  106.00-125.00  90.00   87
 15  ω     82.00 178.00   1.00   40.00    --  106.00  30.00-150.00   96
 16  ω     94.00 178.00   1.00   40.00    --  106.00 125.00 150.00   84
 17  ω     32.00 137.00   1.00   40.00    --  106.00 -77.00  30.00  105
 18  ω     25.00 109.00   1.00   40.00    --  106.00 -94.00 -90.00   84
 19  ω     34.00 121.00   1.00   40.00    --  106.00-125.00  30.00   87
 20  ω     78.00 176.00   1.00   40.00    --  106.00  61.00-120.00   98
 21  ω     25.00 109.00   1.00   40.00    --  106.00 -94.00 -60.00   84
 22  ω     34.00 121.00   1.00   40.00    --  106.00-125.00-120.00   87
 23  ω     25.00 109.00   1.00   40.00    --  106.00 -94.00 -30.00   84
 24  ω     35.00 130.00   1.00   40.00    --  106.00 -45.00 -60.00   95
 25  ω     26.00 151.00   1.00   40.00    --  106.00 -15.00 -30.00  125
 26  ω     34.00 121.00   1.00   40.00    --  106.00-125.00-180.00   87
 27  ω     32.00 137.00   1.00   40.00    --  106.00 -77.00-150.00  105
 28  ω     26.00 151.00   1.00   40.00    --  106.00 -15.00 120.00  125
 29  ω     34.00 121.00   1.00   40.00    --  106.00-125.00 -60.00   87
 30  ω     35.00 130.00   1.00   40.00    --  106.00 -45.00  30.00   95
 31  ω     94.00 178.00   1.00   40.00    --  106.00 125.00  60.00   84
 32  ω   -116.00 -58.00   1.00   10.00    --  -42.36 -77.00  60.00   58
 33  ω     43.00  69.00   1.00   40.00    --  106.00 -45.00  60.00   26
 34  ω     75.00 101.00   1.00   40.00    --  106.00 -45.00  60.00   26
 35  ω    105.00 130.00   1.00   40.00    --  106.00 -45.00 150.00   25
 36  ω   -115.00 -20.00   1.00   10.00    --  -42.36 -37.00 150.00   95
 37  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00 120.00  105
 38  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00 -60.00  105
 39  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00  30.00  105
 40  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00-150.00  105
 41  ω     78.00 176.00   1.00   40.00    --  106.00  61.00  60.00   98
 42  ω     78.00 176.00   1.00   40.00    --  106.00  61.00 150.00   98
 43  ω     78.00 176.00   1.00   40.00    --  106.00  61.00 -60.00   98
 44  ω     78.00 176.00   1.00   40.00    --  106.00  61.00  30.00   98
 45  ω     78.00 176.00   1.00   40.00    --  106.00  61.00 -90.00   98
 46  ω     78.00 176.00   1.00   40.00    --  106.00  61.00 -30.00   98
 47  ω     78.00 176.00   1.00   40.00    --  106.00  61.00-150.00   98
 48  ω     78.00 176.00   1.00   40.00    --  106.00  61.00 120.00   98
 49  ω     78.00 176.00   1.00   40.00    --  106.00  61.00-180.00   98
 50  ω     75.00 161.00   1.00   40.00    --  106.00  77.00 -30.00   86
 51  ω     75.00 178.00   1.00   40.00    --  106.00  77.00   0.00  103
 52  ω     78.00 176.00   1.00   40.00    --  106.00  61.00  90.00   98
 53  ω   -115.00 -53.00   1.00   10.00    --  -42.36 -37.00  30.00   62
 54  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00 150.00  105
 55  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00  90.00  105
 56  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00-120.00  105
 57  ω   -113.00 -16.00   1.00   10.00    --  -42.36 -57.00 150.00   97
 58  ω   -113.00 -16.00   1.00   10.00    --  -42.36 -57.00 -30.00   97
 59  ω     20.00 115.00   1.00   10.00    --   42.36  37.00 -30.00   95
 60  ω     16.00 113.00   1.00   10.00    --   42.36  57.00   0.00   97
 61  ω   -115.00 -20.00   1.00   10.00    --  -42.36 -37.00-150.00   95
 62  ω   -115.00 -20.00   1.00   10.00    --  -42.36 -37.00-120.00   95
 63  ω   -113.00 -18.00   1.00   10.00    --  -42.36 -57.00 -90.00   95
 64  ω   -116.00 -11.00   1.00   10.00    --  -42.36 -77.00 -30.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0481011000
_diffrn_orient_matrix_UB_12      -0.0509636000
_diffrn_orient_matrix_UB_13      -0.0245407000
_diffrn_orient_matrix_UB_21      -0.0972144000
_diffrn_orient_matrix_UB_22      0.0304953000
_diffrn_orient_matrix_UB_23      0.0454044000
_diffrn_orient_matrix_UB_31      -0.0282436000
_diffrn_orient_matrix_UB_32      0.0661419000
_diffrn_orient_matrix_UB_33      -0.0515436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22736
_reflns_number_total             31197
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         31197
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1066
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2812
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6841(12)
 0.3159(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C58 \\sim C59 \\sim C60 \\sim C116 \\sim C117
\\sim C118 \\sim C144 \\sim C145 \\sim C146 \\sim C162 \\sim C163 \\sim C164:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C103(H10A,H10B), C104(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C24(H24), C26(H26), C28(H28), C38(H38),
 C40(H40), C42(H42), C52(H52), C54(H54), C56(H56), C110(H110), C112(H112),
 C114(H114), C124(H124), C126(H126), C128(H128), C138(H138), C140(H140),
 C142(H142), C152(H152), C154(H154), C156(H156)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C116(H11A,H11B,H11C), C117(H11D,H11E,
 H11F), C118(H11G,H11H,H11I), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F),
 C122(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,
 H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,H13N,H13O), C136(H13P,H13Q,H13R),
 C144(H14A,H14B,H14C), C145(H14D,H14E,H14F), C146(H14G,H14H,H14I), C148(H14J,
 H14K,H14L), C149(H14M,H14N,H14O), C150(H15A,H15B,H15C), C158(H15D,H15E,H15F),
 C159(H15G,H15H,H15I), C160(H16D,H16E,H16F), C162(H16G,H16H,H16I), C163(H16J,
 H16K,H16L), C164(H16M,H16N,H16O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1763(2) 0.69898(17) 0.51605(14) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.1962(2) 0.76865(16) 0.50265(14) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.2549(2) 0.78676(17) 0.43667(15) 0.0208(6) Uani 1 1 d . . . . .
H3A H 0.3206 0.7876 0.4403 0.025 Uiso 1 1 calc R . . . .
H3B H 0.2239 0.8394 0.4196 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2668(2) 0.73149(18) 0.38801(15) 0.0236(7) Uani 1 1 d . . . . .
H4A H 0.2119 0.7506 0.3663 0.028 Uiso 1 1 calc R . . . .
H4B H 0.3274 0.7338 0.3557 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2709(2) 0.64716(17) 0.41460(14) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.2217(2) 0.63706(16) 0.47450(14) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.1901(2) 0.58164(18) 0.52839(15) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.1420(2) 0.63992(17) 0.56616(15) 0.0198(6) Uani 1 1 d . . . . .
C9 C 0.1850(2) 0.82124(17) 0.54991(14) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.2168(2) 0.79016(18) 0.60528(14) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.2397 0.7358 0.6134 0.024 Uiso 1 1 calc R . . . .
C11 C 0.2160(2) 0.8371(2) 0.64956(15) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.1801(2) 0.9157(2) 0.63673(15) 0.0241(7) Uani 1 1 d . . . . .
H12 H 0.1777 0.9482 0.6667 0.029 Uiso 1 1 calc R . . . .
C13 C 0.1472(2) 0.94919(18) 0.58163(16) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.1516(2) 0.90018(18) 0.53802(16) 0.0178(7) Uani 1 1 d . . . . .
H14 H 0.1311 0.9216 0.4996 0.021 Uiso 1 1 calc R . . . .
C15 C 0.2603(3) 0.8003(2) 0.70728(17) 0.0270(8) Uani 1 1 d . . . . .
C16 C 0.3690(3) 0.7634(2) 0.68290(18) 0.0361(8) Uani 1 1 d . . . . .
H16A H 0.3752 0.7229 0.6570 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.3995 0.7408 0.7189 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.4012 0.8030 0.6573 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.2092(3) 0.7379(3) 0.7451(2) 0.0444(10) Uani 1 1 d . . . . .
H17A H 0.1405 0.7616 0.7616 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.2403 0.7127 0.7804 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.2141 0.6995 0.7176 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.2531(4) 0.8580(3) 0.7516(2) 0.0535(13) Uani 1 1 d . . . . .
H18A H 0.2800 0.9011 0.7274 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.2899 0.8326 0.7842 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.1846 0.8776 0.7717 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.1081(3) 1.03688(19) 0.57061(17) 0.0281(7) Uani 1 1 d . . . . .
C20 C 0.1798(4) 1.0766(2) 0.5857(3) 0.0504(12) Uani 1 1 d . U . . .
H20A H 0.1780 1.0670 0.6312 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.1608 1.1323 0.5730 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.2459 1.0557 0.5623 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.0074(3) 1.0598(2) 0.6136(2) 0.0456(10) Uani 1 1 d . U . . .
H21A H -0.0358 1.0315 0.6056 0.068 Uiso 1 1 calc GR . . . .
H21B H -0.0194 1.1154 0.6048 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.0128 1.0472 0.6579 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.0997(3) 1.06543(18) 0.50273(17) 0.0303(7) Uani 1 1 d . U . . .
H22A H 0.1639 1.0518 0.4745 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.0749 1.1216 0.4982 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.0548 1.0413 0.4916 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.3210(2) 0.58481(17) 0.37400(14) 0.0184(6) Uani 1 1 d . . . . .
C24 C 0.4159(2) 0.58156(18) 0.33911(14) 0.0201(6) Uani 1 1 d . . . . .
H24 H 0.4462 0.6214 0.3400 0.024 Uiso 1 1 calc R . . . .
C25 C 0.4674(3) 0.52157(18) 0.30300(16) 0.0227(7) Uani 1 1 d . . . . .
C26 C 0.4183(2) 0.46603(18) 0.30051(15) 0.0224(6) Uani 1 1 d . . . . .
H26 H 0.4514 0.4252 0.2754 0.027 Uiso 1 1 calc R . . . .
C27 C 0.3222(2) 0.46858(17) 0.33373(14) 0.0198(6) Uani 1 1 d . . . . .
C28 C 0.2751(2) 0.52769(17) 0.37108(14) 0.0196(6) Uani 1 1 d . . . . .
H28 H 0.2107 0.5294 0.3950 0.023 Uiso 1 1 calc R . . . .
C29 C 0.5743(2) 0.5158(2) 0.27010(16) 0.0264(7) Uani 1 1 d . . . . .
C30 C 0.6335(3) 0.4899(3) 0.3211(2) 0.0455(11) Uani 1 1 d . . . . .
H30A H 0.6177 0.5308 0.3484 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.7030 0.4792 0.3013 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.6178 0.4430 0.3466 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.5892(3) 0.5939(2) 0.23484(19) 0.0366(9) Uani 1 1 d . . . . .
H31A H 0.5490 0.6110 0.2031 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.6579 0.5888 0.2138 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.5701 0.6320 0.2650 0.055 Uiso 1 1 calc GR . . . .
C32 C 0.6115(3) 0.4567(2) 0.22203(17) 0.0328(8) Uani 1 1 d . . . . .
H32A H 0.6080 0.4052 0.2441 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.6791 0.4565 0.2009 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.5711 0.4706 0.1905 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.2734(2) 0.40576(18) 0.32776(16) 0.0235(7) Uani 1 1 d . . . . .
C34 C 0.3273(3) 0.3275(2) 0.3551(2) 0.0405(9) Uani 1 1 d . . . . .
H34A H 0.3968 0.3187 0.3351 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.3012 0.2869 0.3469 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.3186 0.3267 0.4008 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.2774(3) 0.4045(2) 0.25760(17) 0.0327(8) Uani 1 1 d . . . . .
H35A H 0.2447 0.4554 0.2398 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.2446 0.3658 0.2536 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.3455 0.3914 0.2347 0.049 Uiso 1 1 calc GR . . . .
C36 C 0.1666(3) 0.4200(2) 0.36293(19) 0.0343(8) Uani 1 1 d . . . . .
H36A H 0.1625 0.4179 0.4083 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.1379 0.3803 0.3558 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.1310 0.4710 0.3472 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.2117(2) 0.49692(17) 0.53681(14) 0.0187(6) Uani 1 1 d . . . . .
C38 C 0.3091(2) 0.45582(18) 0.52495(15) 0.0218(6) Uani 1 1 d . . . . .
H38 H 0.3591 0.4831 0.5113 0.026 Uiso 1 1 calc R . . . .
C39 C 0.3339(2) 0.3752(2) 0.53292(16) 0.0241(7) Uani 1 1 d . . . . .
C40 C 0.2579(2) 0.33794(19) 0.54940(16) 0.0237(7) Uani 1 1 d . . . . .
H40 H 0.2735 0.2831 0.5538 0.028 Uiso 1 1 calc R . . . .
C41 C 0.1588(2) 0.37774(19) 0.55983(17) 0.0206(7) Uani 1 1 d . . . . .
C42 C 0.1366(2) 0.45769(17) 0.55478(14) 0.0202(6) Uani 1 1 d . . . . .
H42 H 0.0706 0.4859 0.5635 0.024 Uiso 1 1 calc R . . . .
C43 C 0.4398(3) 0.3286(2) 0.5280(2) 0.0297(8) Uani 1 1 d . . . . .
C44 C 0.4488(3) 0.2882(3) 0.5967(2) 0.0391(9) Uani 1 1 d . . . . .
H44A H 0.4246 0.3270 0.6264 0.059 Uiso 1 1 calc GR . . . .
H44B H 0.5171 0.2631 0.5969 0.059 Uiso 1 1 calc GR . . . .
H44C H 0.4100 0.2494 0.6095 0.059 Uiso 1 1 calc GR . . . .
C45 C 0.5119(3) 0.3786(3) 0.5072(3) 0.0520(12) Uani 1 1 d . . . . .
H45A H 0.5106 0.4029 0.4638 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.5774 0.3467 0.5088 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.4946 0.4186 0.5355 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.4653(3) 0.2636(3) 0.4870(2) 0.0484(12) Uani 1 1 d . . . . .
H46A H 0.4206 0.2295 0.5042 0.073 Uiso 1 1 calc GR . . . .
H46B H 0.5323 0.2339 0.4867 0.073 Uiso 1 1 calc GR . . . .
H46C H 0.4592 0.2854 0.4437 0.073 Uiso 1 1 calc GR . . . .
C47 C 0.0802(2) 0.33156(17) 0.57677(16) 0.0230(7) Uani 1 1 d . . . . .
C48 C 0.0931(3) 0.27464(19) 0.63654(18) 0.0298(7) Uani 1 1 d . . . . .
H48A H 0.1588 0.2408 0.6293 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.0451 0.2434 0.6462 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.0837 0.3035 0.6722 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.0884(3) 0.2886(2) 0.52104(18) 0.0326(8) Uani 1 1 d . . . . .
H49A H 0.0806 0.3258 0.4834 0.049 Uiso 1 1 calc GR . . . .
H49B H 0.0375 0.2599 0.5314 0.049 Uiso 1 1 calc GR . . . .
H49C H 0.1525 0.2525 0.5126 0.049 Uiso 1 1 calc GR . . . .
C50 C -0.0227(3) 0.3834(2) 0.5910(2) 0.0367(9) Uani 1 1 d . . . . .
H50A H -0.0296 0.4122 0.6262 0.055 Uiso 1 1 calc GR . . . .
H50B H -0.0702 0.3515 0.6026 0.055 Uiso 1 1 calc GR . . . .
H50C H -0.0342 0.4197 0.5535 0.055 Uiso 1 1 calc GR . . . .
C51 C 0.0795(2) 0.64614(17) 0.62977(14) 0.0197(6) Uani 1 1 d . . . . .
C52 C 0.0809(2) 0.58246(18) 0.67605(15) 0.0207(6) Uani 1 1 d . . . . .
H52 H 0.1233 0.5340 0.6665 0.025 Uiso 1 1 calc R . . . .
C53 C 0.0207(2) 0.58919(19) 0.73611(15) 0.0225(6) Uani 1 1 d . . . . .
C54 C -0.0401(2) 0.66126(19) 0.74860(15) 0.0243(7) Uani 1 1 d . . . . .
H54 H -0.0803 0.6665 0.7897 0.029 Uiso 1 1 calc R . . . .
C55 C -0.0444(2) 0.72588(18) 0.70341(15) 0.0212(6) Uani 1 1 d . . . . .
C56 C 0.0170(2) 0.71700(18) 0.64367(15) 0.0211(6) Uani 1 1 d . . . . .
H56 H 0.0160 0.7602 0.6120 0.025 Uiso 1 1 calc R . . . .
C57 C 0.0238(3) 0.5194(2) 0.78719(17) 0.0302(8) Uani 1 1 d . . . . .
C58 C 0.1142(4) 0.5050(4) 0.8136(3) 0.0600(15) Uani 1 1 d . U . . .
H58A H 0.1723 0.4946 0.7795 0.090 Uiso 1 1 calc GR . . . .
H58B H 0.1159 0.4605 0.8464 0.090 Uiso 1 1 calc GR . . . .
H58C H 0.1127 0.5508 0.8321 0.090 Uiso 1 1 calc GR . . . .
C59 C 0.0202(5) 0.4489(3) 0.7600(2) 0.0628(13) Uani 1 1 d . U . . .
H59A H -0.0369 0.4614 0.7411 0.094 Uiso 1 1 calc GR . . . .
H59B H 0.0156 0.4060 0.7939 0.094 Uiso 1 1 calc GR . . . .
H59C H 0.0794 0.4341 0.7275 0.094 Uiso 1 1 calc GR . . . .
C60 C -0.0653(3) 0.5322(3) 0.8416(2) 0.0559(12) Uani 1 1 d . U . . .
H60A H -0.0643 0.5742 0.8637 0.084 Uiso 1 1 calc GR . . . .
H60B H -0.0643 0.4848 0.8711 0.084 Uiso 1 1 calc GR . . . .
H60C H -0.1245 0.5460 0.8248 0.084 Uiso 1 1 calc GR . . . .
C61 C -0.1131(2) 0.80464(19) 0.71715(16) 0.0251(7) Uani 1 1 d . . . . .
C62 C -0.0542(3) 0.8640(3) 0.7077(3) 0.0571(15) Uani 1 1 d . . . . .
H62A H -0.0134 0.8507 0.7391 0.086 Uiso 1 1 calc GR . . . .
H62B H -0.0982 0.9150 0.7130 0.086 Uiso 1 1 calc GR . . . .
H62C H -0.0126 0.8647 0.6651 0.086 Uiso 1 1 calc GR . . . .
C63 C -0.1742(4) 0.8035(3) 0.7852(2) 0.0545(12) Uani 1 1 d . . . . .
H63A H -0.2146 0.7664 0.7923 0.082 Uiso 1 1 calc GR . . . .
H63B H -0.2160 0.8551 0.7917 0.082 Uiso 1 1 calc GR . . . .
H63C H -0.1308 0.7883 0.8150 0.082 Uiso 1 1 calc GR . . . .
C64 C -0.1843(4) 0.8285(3) 0.6736(2) 0.0543(12) Uani 1 1 d . . . . .
H64A H -0.1482 0.8298 0.6295 0.081 Uiso 1 1 calc GR . . . .
H64B H -0.2260 0.8798 0.6812 0.081 Uiso 1 1 calc GR . . . .
H64C H -0.2247 0.7911 0.6820 0.081 Uiso 1 1 calc GR . . . .
C101 C 0.6145(2) 0.19799(17) 0.07917(14) 0.0200(6) Uani 1 1 d . . . . .
C102 C 0.6028(2) 0.26849(17) 0.09504(15) 0.0202(6) Uani 1 1 d . . . . .
C103 C 0.5310(3) 0.28726(18) 0.15640(15) 0.0233(7) Uani 1 1 d . . . . .
H10A H 0.4875 0.3387 0.1483 0.028 Uiso 1 1 calc R . . . .
H10B H 0.5680 0.2917 0.1869 0.028 Uiso 1 1 calc R . . . .
C104 C 0.4670(3) 0.23052(18) 0.18827(16) 0.0277(7) Uani 1 1 d . . . . .
H10C H 0.4512 0.2329 0.2345 0.033 Uiso 1 1 calc R . . . .
H10D H 0.4050 0.2487 0.1738 0.033 Uiso 1 1 calc R . . . .
C105 C 0.5090(2) 0.14672(17) 0.17685(14) 0.0197(6) Uani 1 1 d . . . . .
C106 C 0.5749(2) 0.13621(17) 0.12241(14) 0.0197(6) Uani 1 1 d . . . . .
C107 C 0.6405(2) 0.08063(18) 0.07947(15) 0.0206(7) Uani 1 1 d . . . . .
C108 C 0.6733(2) 0.13897(17) 0.03680(14) 0.0213(6) Uani 1 1 d . . . . .
C109 C 0.6678(2) 0.32098(18) 0.06518(14) 0.0198(6) Uani 1 1 d . . . . .
C110 C 0.7681(2) 0.28977(19) 0.05102(15) 0.0236(7) Uani 1 1 d . . . . .
H110 H 0.7926 0.2354 0.0577 0.028 Uiso 1 1 calc R . . . .
C111 C 0.8336(3) 0.3375(2) 0.02694(16) 0.0268(7) Uani 1 1 d . . . . .
C112 C 0.7954(3) 0.4161(2) 0.01706(16) 0.0273(7) Uani 1 1 d . . . . .
H112 H 0.8388 0.4489 -0.0002 0.033 Uiso 1 1 calc R . . . .
C113 C 0.6952(2) 0.44924(17) 0.03155(15) 0.0219(6) Uani 1 1 d . . . . .
C114 C 0.6323(3) 0.4002(2) 0.05621(16) 0.0219(7) Uani 1 1 d . . . . .
H114 H 0.5641 0.4216 0.0670 0.026 Uiso 1 1 calc R . . . .
C115 C 0.9431(3) 0.3016(2) 0.0181(2) 0.0350(9) Uani 1 1 d . . . . .
C116 C 0.9657(3) 0.2773(3) 0.0842(2) 0.0516(12) Uani 1 1 d . U . . .
H11A H 0.9412 0.3216 0.1085 0.077 Uiso 1 1 calc GR . . . .
H11B H 1.0362 0.2590 0.0802 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.9341 0.2358 0.1061 0.077 Uiso 1 1 calc GR . . . .
C117 C 0.9723(3) 0.2298(3) -0.0163(3) 0.0550(12) Uani 1 1 d . U . . .
H11D H 0.9350 0.1925 0.0076 0.083 Uiso 1 1 calc GR . . . .
H11E H 1.0420 0.2066 -0.0197 0.083 Uiso 1 1 calc GR . . . .
H11F H 0.9586 0.2444 -0.0587 0.083 Uiso 1 1 calc GR . . . .
C118 C 1.0043(4) 0.3573(3) -0.0182(3) 0.0758(18) Uani 1 1 d . U . . .
H11G H 0.9854 0.3779 -0.0587 0.114 Uiso 1 1 calc GR . . . .
H11H H 1.0732 0.3301 -0.0260 0.114 Uiso 1 1 calc GR . . . .
H11I H 0.9938 0.3998 0.0065 0.114 Uiso 1 1 calc GR . . . .
C119 C 0.6590(3) 0.53718(19) 0.01964(18) 0.0304(8) Uani 1 1 d . . . . .
C120 C 0.7170(4) 0.5753(2) 0.0494(3) 0.0554(14) Uani 1 1 d . . . . .
H12A H 0.7152 0.5526 0.0934 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.6878 0.6309 0.0480 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.7847 0.5666 0.0255 0.083 Uiso 1 1 calc GR . . . .
C121 C 0.6732(3) 0.5620(2) -0.0517(2) 0.0462(11) Uani 1 1 d . . . . .
H12D H 0.7425 0.5467 -0.0717 0.069 Uiso 1 1 calc GR . . . .
H12E H 0.6501 0.6182 -0.0595 0.069 Uiso 1 1 calc GR . . . .
H12F H 0.6362 0.5370 -0.0696 0.069 Uiso 1 1 calc GR . . . .
C122 C 0.5508(3) 0.56546(19) 0.05018(19) 0.0330(8) Uani 1 1 d . . . . .
H12G H 0.5117 0.5434 0.0316 0.050 Uiso 1 1 calc GR . . . .
H12H H 0.5317 0.6219 0.0426 0.050 Uiso 1 1 calc GR . . . .
H12I H 0.5401 0.5491 0.0958 0.050 Uiso 1 1 calc GR . . . .
C123 C 0.4720(2) 0.08493(17) 0.22181(14) 0.0195(6) Uani 1 1 d . . . . .
C124 C 0.4668(2) 0.08198(19) 0.28605(14) 0.0217(6) Uani 1 1 d . . . . .
H124 H 0.4848 0.1210 0.3008 0.026 Uiso 1 1 calc R . . . .
C125 C 0.4358(2) 0.02288(19) 0.32933(16) 0.0228(7) Uani 1 1 d . . . . .
C126 C 0.4069(2) -0.03202(19) 0.30724(15) 0.0234(6) Uani 1 1 d . . . . .
H126 H 0.3839 -0.0717 0.3366 0.028 Uiso 1 1 calc R . . . .
C127 C 0.4105(2) -0.03076(18) 0.24274(15) 0.0210(6) Uani 1 1 d . . . . .
C128 C 0.4444(2) 0.02755(17) 0.20077(14) 0.0205(6) Uani 1 1 d . . . . .
H128 H 0.4490 0.0286 0.1568 0.025 Uiso 1 1 calc R . . . .
C129 C 0.4400(3) 0.0182(2) 0.39807(17) 0.0269(7) Uani 1 1 d . . . . .
C130 C 0.5467(3) -0.0018(3) 0.4027(2) 0.0423(11) Uani 1 1 d . . . . .
H13A H 0.5801 -0.0515 0.3866 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.5504 -0.0053 0.4469 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.5779 0.0385 0.3774 0.063 Uiso 1 1 calc GR . . . .
C131 C 0.3877(3) 0.0958(2) 0.42394(17) 0.0385(9) Uani 1 1 d . . . . .
H13D H 0.4199 0.1360 0.3996 0.058 Uiso 1 1 calc GR . . . .
H13E H 0.3903 0.0913 0.4685 0.058 Uiso 1 1 calc GR . . . .
H13F H 0.3197 0.1094 0.4202 0.058 Uiso 1 1 calc GR . . . .
C132 C 0.3925(3) -0.0444(2) 0.44023(16) 0.0369(9) Uani 1 1 d . . . . .
H13G H 0.3248 -0.0342 0.4363 0.055 Uiso 1 1 calc GR . . . .
H13H H 0.3941 -0.0438 0.4844 0.055 Uiso 1 1 calc GR . . . .
H13I H 0.4282 -0.0950 0.4269 0.055 Uiso 1 1 calc GR . . . .
C133 C 0.3771(2) -0.09380(18) 0.22224(15) 0.0233(7) Uani 1 1 d . . . . .
C134 C 0.4462(3) -0.1716(2) 0.2362(2) 0.0359(9) Uani 1 1 d . . . . .
H13J H 0.5120 -0.1712 0.2113 0.054 Uiso 1 1 calc GR . . . .
H13K H 0.4241 -0.2127 0.2250 0.054 Uiso 1 1 calc GR . . . .
H13L H 0.4469 -0.1809 0.2814 0.054 Uiso 1 1 calc GR . . . .
C135 C 0.2729(3) -0.0945(2) 0.25841(17) 0.0320(8) Uani 1 1 d . . . . .
H13M H 0.2707 -0.1042 0.3040 0.048 Uiso 1 1 calc GR . . . .
H13N H 0.2523 -0.1354 0.2457 0.048 Uiso 1 1 calc GR . . . .
H13O H 0.2292 -0.0445 0.2488 0.048 Uiso 1 1 calc GR . . . .
C136 C 0.3792(3) -0.0813(2) 0.15150(17) 0.0350(8) Uani 1 1 d . . . . .
H13P H 0.3350 -0.0317 0.1412 0.053 Uiso 1 1 calc GR . . . .
H13Q H 0.3586 -0.1231 0.1403 0.053 Uiso 1 1 calc GR . . . .
H13R H 0.4456 -0.0809 0.1276 0.053 Uiso 1 1 calc GR . . . .
C137 C 0.6621(2) -0.00408(18) 0.08573(15) 0.0215(6) Uani 1 1 d . . . . .
C138 C 0.6906(2) -0.04558(19) 0.13974(15) 0.0248(7) Uani 1 1 d . . . . .
H138 H 0.6970 -0.0188 0.1712 0.030 Uiso 1 1 calc R . . . .
C139 C 0.7102(3) -0.1265(2) 0.14892(17) 0.0256(7) Uani 1 1 d . . . . .
C140 C 0.6961(2) -0.16268(19) 0.10295(16) 0.0249(7) Uani 1 1 d . . . . .
H140 H 0.7079 -0.2174 0.1086 0.030 Uiso 1 1 calc R . . . .
C141 C 0.6649(2) -0.1218(2) 0.04826(17) 0.0221(7) Uani 1 1 d . . . . .
C142 C 0.6504(2) -0.04284(17) 0.03999(15) 0.0206(6) Uani 1 1 d . . . . .
H142 H 0.6322 -0.0142 0.0026 0.025 Uiso 1 1 calc R . . . .
C143 C 0.7496(3) -0.1718(2) 0.20691(19) 0.0323(9) Uani 1 1 d . . . . .
C144 C 0.8532(4) -0.1693(4) 0.1968(3) 0.0653(14) Uani 1 1 d . U . . .
H14A H 0.8928 -0.2006 0.1631 0.098 Uiso 1 1 calc GR . . . .
H14B H 0.8762 -0.1898 0.2360 0.098 Uiso 1 1 calc GR . . . .
H14C H 0.8590 -0.1157 0.1846 0.098 Uiso 1 1 calc GR . . . .
C145 C 0.6896(4) -0.1349(3) 0.2676(2) 0.0535(11) Uani 1 1 d . U . . .
H14D H 0.7034 -0.0848 0.2665 0.080 Uiso 1 1 calc GR . . . .
H14E H 0.7073 -0.1689 0.3049 0.080 Uiso 1 1 calc GR . . . .
H14F H 0.6200 -0.1278 0.2698 0.080 Uiso 1 1 calc GR . . . .
C146 C 0.7409(4) -0.2542(3) 0.2192(3) 0.0583(13) Uani 1 1 d . U . . .
H14G H 0.6730 -0.2553 0.2232 0.087 Uiso 1 1 calc GR . . . .
H14H H 0.7617 -0.2787 0.2585 0.087 Uiso 1 1 calc GR . . . .
H14I H 0.7823 -0.2821 0.1839 0.087 Uiso 1 1 calc GR . . . .
C147 C 0.6493(2) -0.16740(18) 0.00075(16) 0.0241(7) Uani 1 1 d . . . . .
C148 C 0.7453(3) -0.2251(2) -0.02306(19) 0.0331(8) Uani 1 1 d . . . . .
H14J H 0.7963 -0.1972 -0.0423 0.050 Uiso 1 1 calc GR . . . .
H14K H 0.7366 -0.2530 -0.0546 0.050 Uiso 1 1 calc GR . . . .
H14L H 0.7643 -0.2620 0.0126 0.050 Uiso 1 1 calc GR . . . .
C149 C 0.5688(3) -0.2095(2) 0.03237(19) 0.0353(8) Uani 1 1 d . . . . .
H14M H 0.5846 -0.2417 0.0709 0.053 Uiso 1 1 calc GR . . . .
H14N H 0.5634 -0.2422 0.0032 0.053 Uiso 1 1 calc GR . . . .
H14O H 0.5068 -0.1716 0.0434 0.053 Uiso 1 1 calc GR . . . .
C150 C 0.6203(3) -0.1149(2) -0.05685(19) 0.0377(9) Uani 1 1 d . . . . .
H15A H 0.5601 -0.0762 -0.0433 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.6098 -0.1458 -0.0856 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.6723 -0.0890 -0.0788 0.057 Uiso 1 1 calc GR . . . .
C151 C 0.7376(2) 0.14421(18) -0.02596(15) 0.0222(6) Uani 1 1 d . . . . .
C152 C 0.8084(2) 0.07928(18) -0.04789(15) 0.0233(6) Uani 1 1 d . . . . .
H152 H 0.8157 0.0315 -0.0214 0.028 Uiso 1 1 calc R . . . .
C153 C 0.8680(2) 0.08443(19) -0.10833(16) 0.0238(7) Uani 1 1 d . . . . .
C154 C 0.8561(2) 0.15589(19) -0.14537(15) 0.0244(7) Uani 1 1 d . . . . .
H154 H 0.8970 0.1600 -0.1864 0.029 Uiso 1 1 calc R . . . .
C155 C 0.7873(2) 0.22152(19) -0.12513(15) 0.0235(7) Uani 1 1 d . . . . .
C156 C 0.7275(2) 0.21452(18) -0.06453(15) 0.0226(6) Uani 1 1 d . . . . .
H156 H 0.6794 0.2583 -0.0496 0.027 Uiso 1 1 calc R . . . .
C157 C 0.9444(3) 0.0122(2) -0.13069(19) 0.0288(8) Uani 1 1 d . . . . .
C158 C 1.0269(3) -0.0080(3) -0.0945(2) 0.0401(10) Uani 1 1 d . . . . .
H15D H 1.0576 0.0355 -0.1019 0.060 Uiso 1 1 calc GR . . . .
H15E H 1.0755 -0.0538 -0.1095 0.060 Uiso 1 1 calc GR . . . .
H15F H 1.0001 -0.0186 -0.0492 0.060 Uiso 1 1 calc GR . . . .
C159 C 0.8951(3) -0.0559(2) -0.1193(2) 0.0421(10) Uani 1 1 d . . . . .
H15G H 0.8702 -0.0677 -0.0738 0.063 Uiso 1 1 calc GR . . . .
H15H H 0.9427 -0.1013 -0.1357 0.063 Uiso 1 1 calc GR . . . .
H15I H 0.8410 -0.0417 -0.1411 0.063 Uiso 1 1 calc GR . . . .
C160 C 0.9884(3) 0.0237(2) -0.20224(18) 0.0357(8) Uani 1 1 d . . . . .
H16D H 0.9359 0.0394 -0.2255 0.054 Uiso 1 1 calc GR . . . .
H16E H 1.0322 -0.0249 -0.2155 0.054 Uiso 1 1 calc GR . . . .
H16F H 1.0248 0.0638 -0.2112 0.054 Uiso 1 1 calc GR . . . .
C161 C 0.7738(3) 0.2997(2) -0.16670(15) 0.0272(7) Uani 1 1 d . . . . .
C162 C 0.7830(5) 0.3616(3) -0.1319(2) 0.0585(13) Uani 1 1 d . U . . .
H16G H 0.7356 0.3635 -0.0913 0.088 Uiso 1 1 calc GR . . . .
H16H H 0.7705 0.4119 -0.1576 0.088 Uiso 1 1 calc GR . . . .
H16I H 0.8490 0.3494 -0.1242 0.088 Uiso 1 1 calc GR . . . .
C163 C 0.8483(4) 0.2976(3) -0.2297(2) 0.0620(13) Uani 1 1 d . U . . .
H16J H 0.9142 0.2813 -0.2217 0.093 Uiso 1 1 calc GR . . . .
H16K H 0.8390 0.3492 -0.2537 0.093 Uiso 1 1 calc GR . . . .
H16L H 0.8394 0.2610 -0.2542 0.093 Uiso 1 1 calc GR . . . .
C164 C 0.6713(4) 0.3228(3) -0.1807(3) 0.0578(12) Uani 1 1 d . U . . .
H16M H 0.6643 0.2844 -0.2043 0.087 Uiso 1 1 calc GR . . . .
H16N H 0.6618 0.3735 -0.2060 0.087 Uiso 1 1 calc GR . . . .
H16O H 0.6225 0.3252 -0.1408 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.339(4) . ?
C1 C6 1.480(4) . ?
C1 C8 1.484(4) . ?
C2 C3 1.517(4) . ?
C2 C9 1.485(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.542(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(4) . ?
C5 C6 1.338(4) . ?
C5 C23 1.480(4) . ?
C6 C7 1.475(4) . ?
C7 C8 1.384(4) . ?
C7 C37 1.469(4) . ?
C8 C51 1.469(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.381(5) . ?
C11 C15 1.536(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 C14 1.400(4) . ?
C13 C19 1.533(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.541(5) . ?
C15 C17 1.529(6) . ?
C15 C18 1.521(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.552(5) . ?
C19 C21 1.527(5) . ?
C19 C22 1.516(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(4) . ?
C23 C28 1.398(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 C26 1.404(4) . ?
C25 C29 1.530(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(4) . ?
C27 C28 1.387(4) . ?
C27 C33 1.540(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.522(6) . ?
C29 C31 1.531(5) . ?
C29 C32 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(5) . ?
C33 C35 1.535(5) . ?
C33 C36 1.531(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(4) . ?
C37 C42 1.405(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(5) . ?
C39 C40 1.393(5) . ?
C39 C43 1.536(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.412(5) . ?
C41 C42 1.387(4) . ?
C41 C47 1.536(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.579(6) . ?
C43 C45 1.507(6) . ?
C43 C46 1.521(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.538(5) . ?
C47 C49 1.532(5) . ?
C47 C50 1.530(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.395(4) . ?
C51 C56 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(4) . ?
C53 C54 1.394(5) . ?
C53 C57 1.533(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(5) . ?
C55 C56 1.398(4) . ?
C55 C61 1.535(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.519(6) . ?
C57 C59 1.524(6) . ?
C57 C60 1.525(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.510(5) . ?
C61 C63 1.536(5) . ?
C61 C64 1.519(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C101 C102 1.340(4) . ?
C101 C106 1.479(4) . ?
C101 C108 1.484(4) . ?
C102 C103 1.513(4) . ?
C102 C109 1.481(4) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.537(4) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.516(4) . ?
C105 C106 1.340(4) . ?
C105 C123 1.479(4) . ?
C106 C107 1.477(4) . ?
C107 C108 1.386(4) . ?
C107 C137 1.470(4) . ?
C108 C151 1.463(4) . ?
C109 C110 1.396(5) . ?
C109 C114 1.384(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.406(5) . ?
C111 C112 1.380(5) . ?
C111 C115 1.532(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.400(5) . ?
C113 C114 1.398(5) . ?
C113 C119 1.534(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.535(6) . ?
C115 C117 1.529(6) . ?
C115 C118 1.516(6) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 C120 1.548(6) . ?
C119 C121 1.531(6) . ?
C119 C122 1.535(5) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 C124 1.389(4) . ?
C123 C128 1.400(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.393(5) . ?
C125 C126 1.384(5) . ?
C125 C129 1.517(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.404(4) . ?
C127 C128 1.385(4) . ?
C127 C133 1.535(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.528(6) . ?
C129 C131 1.539(5) . ?
C129 C132 1.535(5) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.527(5) . ?
C133 C135 1.531(5) . ?
C133 C136 1.526(5) . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 C138 1.383(5) . ?
C137 C142 1.395(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.403(5) . ?
C139 C140 1.385(5) . ?
C139 C143 1.542(5) . ?
C140 H140 0.9500 . ?
C140 C141 1.408(5) . ?
C141 C142 1.374(4) . ?
C141 C147 1.539(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.488(6) . ?
C143 C145 1.552(6) . ?
C143 C146 1.503(6) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C147 C148 1.537(5) . ?
C147 C149 1.528(5) . ?
C147 C150 1.521(5) . ?
C148 H14J 0.9800 . ?
C148 H14K 0.9800 . ?
C148 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C149 H14N 0.9800 . ?
C149 H14O 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.405(4) . ?
C151 C156 1.393(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.395(4) . ?
C153 C154 1.394(5) . ?
C153 C157 1.535(4) . ?
C154 H154 0.9500 . ?
C154 C155 1.391(5) . ?
C155 C156 1.402(4) . ?
C155 C161 1.537(5) . ?
C156 H156 0.9500 . ?
C157 C158 1.539(6) . ?
C157 C159 1.547(5) . ?
C157 C160 1.541(5) . ?
C158 H15D 0.9800 . ?
C158 H15E 0.9800 . ?
C158 H15F 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C161 C162 1.520(6) . ?
C161 C163 1.529(5) . ?
C161 C164 1.538(6) . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C163 H16L 0.9800 . ?
C164 H16M 0.9800 . ?
C164 H16N 0.9800 . ?
C164 H16O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 123.1(3) . . ?
C2 C1 C8 146.5(3) . . ?
C6 C1 C8 88.0(2) . . ?
C1 C2 C3 116.2(3) . . ?
C1 C2 C9 125.2(3) . . ?
C9 C2 C3 117.2(2) . . ?
C2 C3 H3A 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C2 C3 C4 116.8(2) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C6 C5 C4 114.2(2) . . ?
C6 C5 C23 125.2(3) . . ?
C23 C5 C4 120.5(3) . . ?
C5 C6 C1 125.0(3) . . ?
C5 C6 C7 146.8(3) . . ?
C7 C6 C1 88.2(2) . . ?
C8 C7 C6 92.1(2) . . ?
C8 C7 C37 136.2(3) . . ?
C37 C7 C6 131.6(3) . . ?
C7 C8 C1 91.6(2) . . ?
C7 C8 C51 136.7(3) . . ?
C51 C8 C1 131.7(3) . . ?
C10 C9 C2 118.4(3) . . ?
C14 C9 C2 122.0(3) . . ?
C14 C9 C10 119.4(3) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C15 119.2(3) . . ?
C12 C11 C10 117.5(3) . . ?
C12 C11 C15 123.2(3) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C19 119.9(3) . . ?
C14 C13 C19 122.4(3) . . ?
C9 C14 C13 121.1(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C11 C15 C16 107.8(3) . . ?
C17 C15 C11 110.0(3) . . ?
C17 C15 C16 109.4(3) . . ?
C18 C15 C11 113.3(3) . . ?
C18 C15 C16 108.1(3) . . ?
C18 C15 C17 108.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 C20 108.6(3) . . ?
C21 C19 C13 109.3(3) . . ?
C21 C19 C20 110.4(3) . . ?
C22 C19 C13 112.7(3) . . ?
C22 C19 C20 107.3(3) . . ?
C22 C19 C21 108.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 120.1(3) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 C5 120.7(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 C29 120.5(3) . . ?
C26 C25 C29 122.3(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C33 119.0(3) . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 C33 122.6(3) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C25 C29 C31 110.9(3) . . ?
C25 C29 C32 112.2(3) . . ?
C30 C29 C25 107.3(3) . . ?
C30 C29 C31 110.1(3) . . ?
C30 C29 C32 108.5(3) . . ?
C31 C29 C32 107.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 109.4(3) . . ?
C34 C33 C35 109.7(3) . . ?
C34 C33 C36 108.1(3) . . ?
C35 C33 C27 109.0(3) . . ?
C36 C33 C27 112.5(2) . . ?
C36 C33 C35 108.0(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C7 118.4(3) . . ?
C38 C37 C42 120.4(3) . . ?
C42 C37 C7 121.1(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C43 122.0(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C43 120.6(3) . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C41 123.2(3) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 C47 119.3(3) . . ?
C42 C41 C40 118.1(3) . . ?
C42 C41 C47 122.6(3) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 106.7(3) . . ?
C45 C43 C39 112.9(3) . . ?
C45 C43 C44 107.0(4) . . ?
C45 C43 C46 111.7(4) . . ?
C46 C43 C39 112.1(3) . . ?
C46 C43 C44 105.9(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C48 109.4(3) . . ?
C49 C47 C41 109.4(3) . . ?
C49 C47 C48 110.8(3) . . ?
C50 C47 C41 112.3(3) . . ?
C50 C47 C48 107.2(3) . . ?
C50 C47 C49 107.8(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C8 121.4(3) . . ?
C56 C51 C8 119.0(3) . . ?
C56 C51 C52 119.6(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C57 120.5(3) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 C57 121.4(3) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.8(3) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 C56 117.5(3) . . ?
C54 C55 C61 122.5(3) . . ?
C56 C55 C61 120.1(3) . . ?
C51 C56 C55 121.3(3) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C53 109.7(3) . . ?
C58 C57 C59 111.9(4) . . ?
C58 C57 C60 108.4(4) . . ?
C59 C57 C53 110.0(3) . . ?
C59 C57 C60 105.2(4) . . ?
C60 C57 C53 111.6(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 C63 112.7(3) . . ?
C62 C61 C55 109.5(3) . . ?
C62 C61 C63 107.6(3) . . ?
C62 C61 C64 110.4(4) . . ?
C64 C61 C55 109.8(3) . . ?
C64 C61 C63 106.8(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C102 C101 C106 123.6(3) . . ?
C102 C101 C108 146.3(3) . . ?
C106 C101 C108 88.2(2) . . ?
C101 C102 C103 115.8(3) . . ?
C101 C102 C109 124.8(3) . . ?
C109 C102 C103 118.0(3) . . ?
C102 C103 H10A 107.9 . . ?
C102 C103 H10B 107.9 . . ?
C102 C103 C104 117.4(3) . . ?
H10A C103 H10B 107.2 . . ?
C104 C103 H10A 107.9 . . ?
C104 C103 H10B 107.9 . . ?
C103 C104 H10C 108.1 . . ?
C103 C104 H10D 108.1 . . ?
H10C C104 H10D 107.3 . . ?
C105 C104 C103 116.9(3) . . ?
C105 C104 H10C 108.1 . . ?
C105 C104 H10D 108.1 . . ?
C106 C105 C104 114.4(3) . . ?
C106 C105 C123 125.3(3) . . ?
C123 C105 C104 120.2(3) . . ?
C105 C106 C101 124.8(3) . . ?
C105 C106 C107 146.9(3) . . ?
C107 C106 C101 88.2(2) . . ?
C108 C107 C106 92.0(2) . . ?
C108 C107 C137 136.9(3) . . ?
C137 C107 C106 131.0(3) . . ?
C107 C108 C101 91.5(2) . . ?
C107 C108 C151 136.1(3) . . ?
C151 C108 C101 132.5(3) . . ?
C110 C109 C102 118.6(3) . . ?
C114 C109 C102 121.7(3) . . ?
C114 C109 C110 119.5(3) . . ?
C109 C110 H110 119.5 . . ?
C109 C110 C111 121.0(3) . . ?
C111 C110 H110 119.5 . . ?
C110 C111 C115 119.2(3) . . ?
C112 C111 C110 117.9(3) . . ?
C112 C111 C115 122.7(3) . . ?
C111 C112 H112 118.8 . . ?
C111 C112 C113 122.5(3) . . ?
C113 C112 H112 118.8 . . ?
C112 C113 C119 119.1(3) . . ?
C114 C113 C112 118.2(3) . . ?
C114 C113 C119 122.7(3) . . ?
C109 C114 C113 121.0(3) . . ?
C109 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C111 C115 C116 107.5(3) . . ?
C117 C115 C111 110.9(4) . . ?
C117 C115 C116 108.4(4) . . ?
C118 C115 C111 112.9(3) . . ?
C118 C115 C116 108.5(4) . . ?
C118 C115 C117 108.6(4) . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C115 C118 H11G 109.5 . . ?
C115 C118 H11H 109.5 . . ?
C115 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C113 C119 C120 108.7(3) . . ?
C113 C119 C122 112.5(3) . . ?
C121 C119 C113 109.2(3) . . ?
C121 C119 C120 110.9(4) . . ?
C121 C119 C122 108.3(3) . . ?
C122 C119 C120 107.2(3) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C124 C123 C105 119.8(3) . . ?
C124 C123 C128 118.9(3) . . ?
C128 C123 C105 121.3(3) . . ?
C123 C124 H124 119.4 . . ?
C123 C124 C125 121.2(3) . . ?
C125 C124 H124 119.4 . . ?
C124 C125 C129 119.2(3) . . ?
C126 C125 C124 118.5(3) . . ?
C126 C125 C129 122.2(3) . . ?
C125 C126 H126 119.1 . . ?
C125 C126 C127 121.9(3) . . ?
C127 C126 H126 119.1 . . ?
C126 C127 C133 118.6(3) . . ?
C128 C127 C126 118.1(3) . . ?
C128 C127 C133 123.3(3) . . ?
C123 C128 H128 119.3 . . ?
C127 C128 C123 121.4(3) . . ?
C127 C128 H128 119.3 . . ?
C125 C129 C130 108.7(3) . . ?
C125 C129 C131 110.7(3) . . ?
C125 C129 C132 112.2(3) . . ?
C130 C129 C131 109.2(3) . . ?
C130 C129 C132 108.0(3) . . ?
C132 C129 C131 108.0(3) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C134 C133 C127 108.6(3) . . ?
C134 C133 C135 110.3(3) . . ?
C135 C133 C127 109.7(3) . . ?
C136 C133 C127 112.1(3) . . ?
C136 C133 C134 107.7(3) . . ?
C136 C133 C135 108.4(3) . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
C133 C135 H13O 109.5 . . ?
H13M C135 H13N 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
C133 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C138 C137 C107 118.6(3) . . ?
C138 C137 C142 119.7(3) . . ?
C142 C137 C107 121.5(3) . . ?
C137 C138 H138 119.4 . . ?
C137 C138 C139 121.2(3) . . ?
C139 C138 H138 119.4 . . ?
C138 C139 C143 120.3(3) . . ?
C140 C139 C138 117.2(3) . . ?
C140 C139 C143 122.4(3) . . ?
C139 C140 H140 118.6 . . ?
C139 C140 C141 122.7(3) . . ?
C141 C140 H140 118.6 . . ?
C140 C141 C147 118.6(3) . . ?
C142 C141 C140 118.0(3) . . ?
C142 C141 C147 123.4(3) . . ?
C137 C142 H142 119.5 . . ?
C141 C142 C137 121.0(3) . . ?
C141 C142 H142 119.5 . . ?
C139 C143 C145 110.0(3) . . ?
C144 C143 C139 108.3(3) . . ?
C144 C143 C145 109.8(4) . . ?
C144 C143 C146 110.1(4) . . ?
C146 C143 C139 113.1(3) . . ?
C146 C143 C145 105.4(4) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C143 C145 H14D 109.5 . . ?
C143 C145 H14E 109.5 . . ?
C143 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C143 C146 H14G 109.5 . . ?
C143 C146 H14H 109.5 . . ?
C143 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C148 C147 C141 109.0(3) . . ?
C149 C147 C141 109.9(3) . . ?
C149 C147 C148 110.7(3) . . ?
C150 C147 C141 111.8(3) . . ?
C150 C147 C148 107.2(3) . . ?
C150 C147 C149 108.3(3) . . ?
C147 C148 H14J 109.5 . . ?
C147 C148 H14K 109.5 . . ?
C147 C148 H14L 109.5 . . ?
H14J C148 H14K 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
C147 C149 H14M 109.5 . . ?
C147 C149 H14N 109.5 . . ?
C147 C149 H14O 109.5 . . ?
H14M C149 H14N 109.5 . . ?
H14M C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
C147 C150 H15A 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C108 120.9(3) . . ?
C156 C151 C108 119.2(3) . . ?
C156 C151 C152 119.8(3) . . ?
C151 C152 H152 119.7 . . ?
C153 C152 C151 120.5(3) . . ?
C153 C152 H152 119.7 . . ?
C152 C153 C157 119.0(3) . . ?
C154 C153 C152 118.0(3) . . ?
C154 C153 C157 123.0(3) . . ?
C153 C154 H154 118.4 . . ?
C155 C154 C153 123.1(3) . . ?
C155 C154 H154 118.4 . . ?
C154 C155 C156 117.8(3) . . ?
C154 C155 C161 122.7(3) . . ?
C156 C155 C161 119.5(3) . . ?
C151 C156 C155 120.8(3) . . ?
C151 C156 H156 119.6 . . ?
C155 C156 H156 119.6 . . ?
C153 C157 C158 110.2(3) . . ?
C153 C157 C159 109.2(3) . . ?
C153 C157 C160 111.8(3) . . ?
C158 C157 C159 110.0(4) . . ?
C158 C157 C160 108.9(3) . . ?
C160 C157 C159 106.7(3) . . ?
C157 C158 H15D 109.5 . . ?
C157 C158 H15E 109.5 . . ?
C157 C158 H15F 109.5 . . ?
H15D C158 H15E 109.5 . . ?
H15D C158 H15F 109.5 . . ?
H15E C158 H15F 109.5 . . ?
C157 C159 H15G 109.5 . . ?
C157 C159 H15H 109.5 . . ?
C157 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C157 C160 H16D 109.5 . . ?
C157 C160 H16E 109.5 . . ?
C157 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C155 C161 C164 109.4(3) . . ?
C162 C161 C155 109.9(3) . . ?
C162 C161 C163 108.7(4) . . ?
C162 C161 C164 108.0(4) . . ?
C163 C161 C155 112.3(3) . . ?
C163 C161 C164 108.3(4) . . ?
C161 C162 H16G 109.5 . . ?
C161 C162 H16H 109.5 . . ?
C161 C162 H16I 109.5 . . ?
H16G C162 H16H 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
C161 C163 H16J 109.5 . . ?
C161 C163 H16K 109.5 . . ?
C161 C163 H16L 109.5 . . ?
H16J C163 H16K 109.5 . . ?
H16J C163 H16L 109.5 . . ?
H16K C163 H16L 109.5 . . ?
C161 C164 H16M 109.5 . . ?
C161 C164 H16N 109.5 . . ?
C161 C164 H16O 109.5 . . ?
H16M C164 H16N 109.5 . . ?
H16M C164 H16O 109.5 . . ?
H16N C164 H16O 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.512
_oxdiff_exptl_absorpt_empirical_full_min 0.701
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6841(12) 92377 107747 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3159(12) 92687 107746 nmt -0.5019 0.0000 -0.4981 -0.0001 -1.0004 0.0003
-1.5036 0.0004 0.5011

_twin_special_details            
;
Component 2 rotated by -179.9303° 
 around [-0.31 -0.00 0.95] (reciprocal) or [-0.71 0.00 0.71] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0461abc18s
_database_code_depnum_ccdc_archive 'CCDC 1970205'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(CCpy)(C(CH2)py)][BArF4] (1.2 A resolution)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_REFNR01_0461abc18s          
; 
PROBLEM: Ratio of reflections to parameters is < 6 for a 
RESPONSE: 
As a consequence of very poor crystal quality, this is only a low 
resolution data set. Application of restraints to thermal parameters
of all atoms is necessary to maintain sensible values. 
;

_vrf_THETM01_0461abc18s          
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
As a consequence of very poor crystal quality, this is only a low 
resolution data set. High angle reflections are very weak.
;

_vrf_PLAT088_0461abc18s          
; 
PROBLEM: Poor Data / Parameter Ratio ....................       3.98 Note  
RESPONSE: 
As a consequence of very poor crystal quality, this is only a low 
resolution data set. Application of restraints to thermal parameters
of all atoms is necessary to maintain sensible values. 
;

_vrf_PLAT094_0461abc18s          
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.14 Report
RESPONSE: 
The solution contains one large Fourier peak near the rhodium atom 
(2.95 eA-3) attributed to Fourier truncation errors. If this peak
is excluded the max/min residual density is 0.84/-0.71 eA-3. 
;

_vrf_PLAT342_0461abc18s          
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02577 Ang.
RESPONSE: 
As a consequence of very poor crystal quality, this is only a low 
resolution data set.
;

_vrf_PLAT910_0461abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0461abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        37% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT606_0461abc18s          
; 
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info   
RESPONSE: 
Problematic solvent disorder was treated using a solvent mask see
_smtbx_masks_void for details.
;
#====================================================================

_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C29 H27 N7 Rh, C32 H12 B F24'
_chemical_formula_sum            'C61 H39 B F24 N7 Rh'
_chemical_formula_weight         1439.71
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9083(7)
_cell_length_b                   14.2464(8)
_cell_length_c                   20.1480(15)
_cell_angle_alpha                74.898(6)
_cell_angle_beta                 79.351(5)
_cell_angle_gamma                89.459(4)
_cell_volume                     3512.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.4070
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -4 2 0.0372
-8 3 -2 0.0238
-3 -9 -3 0.0912
1 0 -12 0.0186
3 9 3 0.0864
-1 0 12 0.0055
6 -7 1 0.0442

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 243 K'
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.6001 -3.7575 1.6749 -0.9275 -0.3662 0.0755
-7.9587 2.7565 -1.9910 0.9297 0.3660 0.0412
-2.8673 -8.6725 -2.7894 -0.0087 -0.0021 1.0000
0.6865 0.4019 -12.0038 -0.3602 0.9181 -0.1656
2.8673 8.6725 2.7894 0.0087 0.0021 -1.0000
-0.5023 0.1699 12.2940 0.3639 -0.9260 0.1007
5.8260 -6.5163 0.5526 -0.8391 -0.3348 0.4288

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9021
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        39.960
_diffrn_reflns_theta_max         39.960
_diffrn_reflns_theta_min         6.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00   16.00    --  -41.82  37.00 -90.00   99
  2  ω    -92.00  -2.00   1.00   16.00    --  -41.82 125.00-180.00   90
  3  ω   -114.00 -14.00   1.00   16.00    --  -41.82 -57.00 -30.00  100
  4  ω    -70.00  31.00   1.00   16.00    --  -41.82  57.00 120.00  101
  5  ω   -116.00 -17.00   1.00   16.00    --  -41.82 -37.00  90.00   99
  6  ω     80.00 178.00   1.00   80.00    --  105.98  45.00 -60.00   98
  7  ω     94.00 178.00   1.00   80.00    --  105.98 125.00-150.00   84
  8  ω     33.00 132.00   1.00   80.00    --  105.98 -45.00  30.00   99
  9  ω     80.00 178.00   1.00   80.00    --  105.98  45.00 -30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1124803000
_diffrn_orient_matrix_UB_12      0.0302838000
_diffrn_orient_matrix_UB_13      0.0245864000
_diffrn_orient_matrix_UB_21      -0.0163956000
_diffrn_orient_matrix_UB_22      0.0302354000
_diffrn_orient_matrix_UB_23      -0.0764061000
_diffrn_orient_matrix_UB_31      -0.0430254000
_diffrn_orient_matrix_UB_32      -0.1036087000
_diffrn_orient_matrix_UB_33      0.0078685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3302
_reflns_number_total             4155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.953
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     1977
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²+69.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2619
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
 C215-F7A \\sim C215-F8A \\sim C215-F9A \\sim C215-F7 \\sim C215-F8 \\sim
C215-F9
 with sigma of 0.01
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A \\sim F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.01
 C211-F7A \\sim C211-F8A \\sim C211-F9A \\sim C211-F7 \\sim C211-F8 \\sim
C211-F9
 with sigma of 0.01
 C208-F4A \\sim C208-F5A \\sim C208-F6A \\sim C208-F4 \\sim C208-F5 \\sim
C208-F6
 with sigma of 0.01
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A \\sim F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.01
 C205-F4A \\sim C205-F5A \\sim C205-F6A \\sim C205-F4 \\sim C205-F5 \\sim
C205-F6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(5)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(6)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(6)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(7)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C113(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C103(H103), C104(H104), C105(H105), C111(H111), C112(H112), C117(H117),
 C118(H118), C202(H202), C204(H204), C206(H206), C210(H210), C212(H212),
 C214(H214), C218(H218), C220(H220), C222(H222), C226(H226), C228(H228),
 C230(H230)
5.c X=CH2 refined with riding coordinates:
 C5(H5A,H5B)
5.d Idealised Me refined as rotating group:
 C119(H11C,H11D,H11E), C120(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.38041(12) 0.13091(12) 0.31384(8) 0.0502(7) Uani 1 1 d . U . . .
N7 N 0.4543(13) 0.1278(12) 0.2095(9) 0.065(4) Uani 1 1 d . U . . .
N13 N 0.1553(14) 0.1488(13) 0.5566(10) 0.078(4) Uani 1 1 d . U . . .
N101 N 0.4581(13) 0.0140(11) 0.3847(8) 0.047(4) Uani 1 1 d . U . . .
N108 N 0.5929(12) 0.1895(10) 0.3242(7) 0.039(3) Uani 1 1 d . U . . .
N110 N 0.5046(13) 0.3143(12) 0.3272(7) 0.049(4) Uani 1 1 d . U . . .
N114 N 0.2417(13) -0.0447(12) 0.3766(9) 0.060(4) Uani 1 1 d . U . . .
N116 N 0.2135(13) 0.0048(12) 0.2721(9) 0.058(4) Uani 1 1 d . U . . .
C2 C 0.2938(15) 0.1709(14) 0.3894(10) 0.053(4) Uani 1 1 d . U . . .
C3 C 0.2399(17) 0.1969(15) 0.4364(12) 0.062(4) Uani 1 1 d . U . . .
C4 C 0.3300(17) 0.2335(16) 0.2382(11) 0.061(5) Uani 1 1 d . U . . .
C5 C 0.2600(18) 0.2996(16) 0.2307(13) 0.079(6) Uani 1 1 d . U . . .
H5A H 0.2540 0.3373 0.1853 0.095 Uiso 1 1 calc R . . . .
H5B H 0.2149 0.3104 0.2708 0.095 Uiso 1 1 calc R . . . .
C6 C 0.4032(17) 0.2120(16) 0.1791(12) 0.064(4) Uani 1 1 d . U . . .
C8 C 0.5177(17) 0.0804(16) 0.1705(12) 0.069(5) Uani 1 1 d . U . . .
H8 H 0.5531 0.0247 0.1912 0.082 Uiso 1 1 calc R . . . .
C9 C 0.5301(18) 0.1157(17) 0.0987(12) 0.077(5) Uani 1 1 d . U . . .
H9 H 0.5721 0.0809 0.0700 0.092 Uiso 1 1 calc R . . . .
C10 C 0.4845(18) 0.1987(17) 0.0668(13) 0.076(5) Uani 1 1 d . U . . .
H10 H 0.4999 0.2235 0.0173 0.092 Uiso 1 1 calc R . . . .
C11 C 0.4170(18) 0.2452(16) 0.1067(12) 0.072(5) Uani 1 1 d . U . . .
H11 H 0.3800 0.2994 0.0855 0.086 Uiso 1 1 calc R . . . .
C12 C 0.1798(17) 0.2206(17) 0.4983(12) 0.068(4) Uani 1 1 d . U . . .
C14 C 0.0993(18) 0.1756(18) 0.6112(12) 0.081(5) Uani 1 1 d . U . . .
H14 H 0.0844 0.1254 0.6536 0.098 Uiso 1 1 calc R . . . .
C15 C 0.0596(16) 0.2649(15) 0.6154(11) 0.059(4) Uani 1 1 d . U . . .
H15 H 0.0195 0.2765 0.6568 0.071 Uiso 1 1 calc R . . . .
C16 C 0.0830(17) 0.3296(17) 0.5575(12) 0.070(5) Uani 1 1 d . U . . .
H16 H 0.0570 0.3927 0.5557 0.084 Uiso 1 1 calc R . . . .
C17 C 0.1445(17) 0.3148(17) 0.4961(12) 0.077(5) Uani 1 1 d . U . . .
H17 H 0.1614 0.3665 0.4547 0.092 Uiso 1 1 calc R . . . .
C102 C 0.5665(16) 0.0163(14) 0.3767(10) 0.044(4) Uani 1 1 d . U . . .
C103 C 0.6110(16) -0.0532(13) 0.4238(10) 0.048(4) Uani 1 1 d . U . . .
H103 H 0.6853 -0.0526 0.4211 0.058 Uiso 1 1 calc R . . . .
C104 C 0.5477(16) -0.1226(14) 0.4741(10) 0.049(4) Uani 1 1 d . U . . .
H104 H 0.5790 -0.1698 0.5064 0.059 Uiso 1 1 calc R . . . .
C105 C 0.4393(16) -0.1262(14) 0.4795(10) 0.054(4) Uani 1 1 d . U . . .
H105 H 0.3968 -0.1776 0.5128 0.064 Uiso 1 1 calc R . . . .
C106 C 0.3936(16) -0.0515(15) 0.4343(10) 0.054(4) Uani 1 1 d . U . . .
C107 C 0.6264(14) 0.0909(12) 0.3209(9) 0.042(4) Uani 1 1 d . U . . .
H10A H 0.6177 0.0807 0.2755 0.050 Uiso 1 1 calc R . . . .
H10B H 0.7021 0.0858 0.3236 0.050 Uiso 1 1 calc R . . . .
C109 C 0.4950(15) 0.2211(13) 0.3195(9) 0.037(4) Uani 1 1 d . U . . .
C111 C 0.6018(15) 0.3396(14) 0.3336(9) 0.045(4) Uani 1 1 d . U . . .
H111 H 0.6247 0.4009 0.3373 0.055 Uiso 1 1 calc R . . . .
C112 C 0.6580(16) 0.2630(14) 0.3336(9) 0.048(4) Uani 1 1 d . U . . .
H112 H 0.7296 0.2574 0.3389 0.057 Uiso 1 1 calc R . . . .
C113 C 0.2762(15) -0.0531(15) 0.4432(10) 0.058(4) Uani 1 1 d . U . . .
H11A H 0.2464 -0.1146 0.4771 0.069 Uiso 1 1 calc R . . . .
H11B H 0.2489 0.0014 0.4625 0.069 Uiso 1 1 calc R . . . .
C115 C 0.2699(16) 0.0314(15) 0.3161(11) 0.061(4) Uani 1 1 d . U . . .
C117 C 0.1571(17) -0.0832(16) 0.3036(11) 0.068(5) Uani 1 1 d . U . . .
H117 H 0.1131 -0.1145 0.2821 0.082 Uiso 1 1 calc R . . . .
C118 C 0.1747(17) -0.1167(17) 0.3687(12) 0.070(5) Uani 1 1 d . U . . .
H118 H 0.1480 -0.1756 0.4021 0.084 Uiso 1 1 calc R . . . .
C119 C 0.4251(16) 0.3844(15) 0.3274(11) 0.066(6) Uani 1 1 d . U . . .
H11C H 0.4449 0.4401 0.2864 0.099 Uiso 1 1 calc GR . . . .
H11D H 0.4182 0.4064 0.3701 0.099 Uiso 1 1 calc GR . . . .
H11E H 0.3577 0.3549 0.3257 0.099 Uiso 1 1 calc GR . . . .
C120 C 0.2143(16) 0.0585(15) 0.2007(10) 0.065(6) Uani 1 1 d . U . . .
H12A H 0.1596 0.0309 0.1827 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.2835 0.0544 0.1720 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.2005 0.1268 0.1989 0.097 Uiso 1 1 calc GR . . . .
F1 F 0.8200(19) 0.7716(10) -0.0415(7) 0.083(6) Uani 0.655(18) 1 d D U P A 1
F1A F 0.868(3) 0.9377(14) -0.0531(9) 0.076(7) Uani 0.345(18) 1 d D U P A 2
F2 F 0.9176(12) 0.8978(15) -0.0603(6) 0.083(6) Uani 0.655(18) 1 d D U P A 1
F2A F 0.7387(15) 0.837(3) -0.0297(10) 0.088(8) Uani 0.345(18) 1 d D U P A 2
F3 F 0.7530(13) 0.9037(15) -0.0318(7) 0.079(6) Uani 0.655(18) 1 d D U P A 1
F3A F 0.894(3) 0.792(2) -0.0525(9) 0.079(7) Uani 0.345(18) 1 d D U P A 2
F4 F 0.9461(13) 0.9443(14) 0.2220(12) 0.059(5) Uani 0.70(4) 1 d D U P B 1
F4A F 0.817(4) 1.0363(16) 0.162(2) 0.077(8) Uani 0.30(4) 1 d D U P B 2
F5 F 0.7772(12) 0.9561(15) 0.2412(11) 0.064(5) Uani 0.70(4) 1 d D U P B 1
F5A F 0.9600(12) 0.976(3) 0.193(3) 0.069(8) Uani 0.30(4) 1 d D U P B 2
F6 F 0.873(2) 1.0427(8) 0.1459(8) 0.088(6) Uani 0.70(4) 1 d D U P B 1
F6A F 0.810(4) 0.927(2) 0.2594(10) 0.061(8) Uani 0.30(4) 1 d D U P B 2
F7 F 1.2708(16) 0.5914(16) 0.0246(9) 0.073(6) Uani 0.59(3) 1 d D U P C 1
F7A F 1.184(3) 0.4290(10) 0.0599(10) 0.057(7) Uani 0.41(3) 1 d D U P C 2
F8 F 1.242(2) 0.4389(13) 0.0685(7) 0.064(6) Uani 0.59(3) 1 d D U P C 1
F8A F 1.155(2) 0.572(2) 0.0032(7) 0.058(7) Uani 0.41(3) 1 d D U P C 2
F9 F 1.1313(11) 0.5227(19) 0.0134(8) 0.050(5) Uani 0.59(3) 1 d D U P C 1
F9A F 1.2968(11) 0.545(3) 0.0447(12) 0.071(7) Uani 0.41(3) 1 d D U P C 2
F10 F 1.3076(8) 0.604(2) 0.2650(7) 0.049(5) Uani 0.67(4) 1 d D U P D 1
F10A F 1.161(3) 0.525(3) 0.3537(7) 0.052(7) Uani 0.33(4) 1 d D U P D 2
F11 F 1.200(2) 0.4985(11) 0.3410(9) 0.061(5) Uani 0.67(4) 1 d D U P D 1
F11A F 1.205(3) 0.6729(13) 0.2973(19) 0.048(7) Uani 0.33(4) 1 d D U P D 2
F12 F 1.1681(15) 0.6499(15) 0.3217(11) 0.046(5) Uani 0.67(4) 1 d D U P D 1
F12A F 1.3052(14) 0.559(3) 0.2781(16) 0.052(7) Uani 0.33(4) 1 d D U P D 2
F13 F 0.4749(12) 0.4514(10) 0.0967(11) 0.069(5) Uani 0.655(16) 1 d D U P E 1
F13A F 0.5019(17) 0.6000(14) 0.1254(17) 0.057(7) Uani 0.345(16) 1 d D U P E 2
F14 F 0.5492(11) 0.5903(12) 0.0551(7) 0.063(5) Uani 0.655(16) 1 d D U P E 1
F14A F 0.4473(11) 0.4551(16) 0.1456(16) 0.067(7) Uani 0.345(16) 1 d D U P E 2
F15 F 0.4659(10) 0.5517(14) 0.1586(8) 0.066(5) Uani 0.655(16) 1 d D U P E 1
F15A F 0.5327(17) 0.526(3) 0.0460(8) 0.071(7) Uani 0.345(16) 1 d D U P E 2
F16 F 0.7275(11) 0.2043(10) 0.1403(12) 0.071(5) Uani 0.70(2) 1 d D U P F 1
F16A F 0.9045(10) 0.2662(15) 0.131(2) 0.054(7) Uani 0.30(2) 1 d D U P F 2
F17 F 0.8335(15) 0.2165(9) 0.2071(7) 0.050(5) Uani 0.70(2) 1 d D U P F 1
F17A F 0.765(3) 0.2323(19) 0.0995(17) 0.058(7) Uani 0.30(2) 1 d D U P F 2
F18 F 0.8815(13) 0.2708(9) 0.0969(8) 0.062(5) Uani 0.70(2) 1 d D U P F 1
F18A F 0.773(3) 0.1945(12) 0.2079(11) 0.065(8) Uani 0.30(2) 1 d D U P F 2
F19 F 0.5322(10) 0.6397(9) 0.4728(7) 0.100(4) Uani 1 1 d . U . . .
F20 F 0.4694(10) 0.6038(9) 0.3917(7) 0.092(4) Uani 1 1 d . U . . .
F21 F 0.5617(10) 0.7352(9) 0.3720(7) 0.090(4) Uani 1 1 d . U . . .
F22 F 0.7451(17) 0.3637(18) 0.5279(8) 0.099(7) Uani 0.522(19) 1 d D U P G 1
F22A F 0.9084(12) 0.3684(18) 0.4470(11) 0.075(7) Uani 0.478(19) 1 d D U P G 2
F23 F 0.9023(14) 0.4053(13) 0.4772(13) 0.074(6) Uani 0.522(19) 1 d D U P G 1
F23A F 0.7548(19) 0.3035(11) 0.4798(14) 0.086(7) Uani 0.478(19) 1 d D U P G 2
F24 F 0.817(2) 0.3038(10) 0.4466(11) 0.078(6) Uani 0.522(19) 1 d D U P G 1
F24A F 0.802(2) 0.4066(15) 0.5276(8) 0.078(6) Uani 0.478(19) 1 d D U P G 2
C201 C 0.8418(12) 0.6998(12) 0.1679(9) 0.030(3) Uani 1 1 d . U . . .
C202 C 0.8393(13) 0.7247(12) 0.0965(9) 0.036(4) Uani 1 1 d . U . . .
H202 H 0.8359 0.6744 0.0739 0.043 Uiso 1 1 calc R . . . .
C203 C 0.8417(12) 0.8235(11) 0.0567(10) 0.048(4) Uani 1 1 d D U . . .
C204 C 0.8449(14) 0.8946(14) 0.0878(10) 0.046(4) Uani 1 1 d . U . . .
H204 H 0.8434 0.9602 0.0612 0.056 Uiso 1 1 calc R . . . .
C205 C 0.8504(11) 0.8758(12) 0.1563(8) 0.041(4) Uani 1 1 d D U . . .
C206 C 0.8497(12) 0.7773(12) 0.1974(9) 0.032(4) Uani 1 1 d . U . . .
H206 H 0.8546 0.7645 0.2454 0.039 Uiso 1 1 calc R . . . .
C207 C 0.8346(9) 0.8477(9) -0.0181(12) 0.066(4) Uani 1 1 d D U . . .
C208 C 0.8602(8) 0.9533(13) 0.1917(7) 0.059(4) Uani 1 1 d D U . . .
C209 C 0.9764(13) 0.5680(12) 0.1995(9) 0.031(3) Uani 1 1 d . U . . .
C210 C 1.0289(13) 0.5498(11) 0.1391(9) 0.030(4) Uani 1 1 d . U . . .
H210 H 0.9894 0.5419 0.1054 0.035 Uiso 1 1 calc R . . . .
C211 C 1.1386(12) 0.5423(10) 0.1249(8) 0.036(4) Uani 1 1 d D U . . .
C212 C 1.1968(14) 0.5548(12) 0.1739(9) 0.036(4) Uani 1 1 d . U . . .
H212 H 1.2714 0.5513 0.1652 0.043 Uiso 1 1 calc R . . . .
C213 C 1.1454(11) 0.5721(9) 0.2342(8) 0.032(3) Uani 1 1 d D U . . .
C214 C 1.0354(13) 0.5788(11) 0.2473(9) 0.031(4) Uani 1 1 d . U . . .
H214 H 1.0012 0.5911 0.2900 0.037 Uiso 1 1 calc R . . . .
C215 C 1.1942(11) 0.5231(8) 0.0586(10) 0.052(4) Uani 1 1 d D U . . .
C216 C 1.2037(10) 0.5816(7) 0.2896(8) 0.045(4) Uani 1 1 d D U . . .
C217 C 0.7848(13) 0.5145(12) 0.1813(8) 0.026(3) Uani 1 1 d . U . . .
C218 C 0.6889(13) 0.5400(12) 0.1615(8) 0.032(4) Uani 1 1 d . U . . .
H218 H 0.6627 0.6016 0.1645 0.039 Uiso 1 1 calc R . . . .
C219 C 0.6288(13) 0.4796(11) 0.1372(7) 0.038(4) Uani 1 1 d D U . . .
C220 C 0.6625(14) 0.3888(13) 0.1338(8) 0.036(4) Uani 1 1 d . U . . .
H220 H 0.6217 0.3465 0.1183 0.043 Uiso 1 1 calc R . . . .
C221 C 0.7572(11) 0.3612(12) 0.1535(7) 0.035(4) Uani 1 1 d D U . . .
C222 C 0.8174(13) 0.4235(11) 0.1753(8) 0.026(4) Uani 1 1 d . U . . .
H222 H 0.8837 0.4029 0.1866 0.031 Uiso 1 1 calc R . . . .
C223 C 0.5279(15) 0.5171(9) 0.1126(6) 0.055(4) Uani 1 1 d D U . . .
C224 C 0.8001(9) 0.2625(13) 0.1487(5) 0.048(4) Uani 1 1 d D U . . .
C225 C 0.7933(13) 0.5651(12) 0.2926(9) 0.032(3) Uani 1 1 d . U . . .
C226 C 0.7034(14) 0.6135(13) 0.3170(9) 0.039(4) Uani 1 1 d . U . . .
H226 H 0.6779 0.6647 0.2842 0.047 Uiso 1 1 calc R . . . .
C227 C 0.6510(15) 0.5905(14) 0.3858(10) 0.045(4) Uani 1 1 d . U . . .
C228 C 0.6866(15) 0.5158(13) 0.4339(10) 0.045(4) Uani 1 1 d . U . . .
H228 H 0.6523 0.4986 0.4817 0.054 Uiso 1 1 calc R . . . .
C229 C 0.7691(13) 0.4687(13) 0.4126(9) 0.047(4) Uani 1 1 d D U . . .
C230 C 0.8218(14) 0.4924(13) 0.3437(9) 0.039(4) Uani 1 1 d . U . . .
H230 H 0.8810 0.4559 0.3316 0.047 Uiso 1 1 calc R . . . .
C231 C 0.555(2) 0.6426(19) 0.4067(13) 0.069(5) Uani 1 1 d . U . . .
C232 C 0.8081(10) 0.3869(14) 0.4658(9) 0.067(4) Uani 1 1 d D U . . .
B200 B 0.8489(16) 0.5847(15) 0.2104(10) 0.029(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N7 2.153(17) . ?
Rh1 N101 2.253(15) . ?
Rh1 C2 1.92(2) . ?
Rh1 C4 2.02(2) . ?
Rh1 C109 2.007(18) . ?
Rh1 C115 2.01(2) . ?
N7 C6 1.41(2) . ?
N7 C8 1.33(2) . ?
N13 C12 1.33(2) . ?
N13 C14 1.34(2) . ?
N101 C102 1.38(2) . ?
N101 C106 1.34(2) . ?
N108 C107 1.48(2) . ?
N108 C109 1.35(2) . ?
N108 C112 1.42(2) . ?
N110 C109 1.39(2) . ?
N110 C111 1.35(2) . ?
N110 C119 1.42(2) . ?
N114 C113 1.47(2) . ?
N114 C115 1.40(2) . ?
N114 C118 1.41(2) . ?
N116 C115 1.37(2) . ?
N116 C117 1.39(2) . ?
N116 C120 1.44(2) . ?
C2 C3 1.21(2) . ?
C3 C12 1.46(3) . ?
C4 C5 1.30(3) . ?
C4 C6 1.47(3) . ?
C6 C11 1.39(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.38(3) . ?
C10 C11 1.36(3) . ?
C12 C17 1.41(3) . ?
C14 C15 1.38(3) . ?
C15 C16 1.27(3) . ?
C16 C17 1.41(3) . ?
C102 C103 1.38(2) . ?
C102 C107 1.44(2) . ?
C103 C104 1.36(2) . ?
C104 C105 1.38(2) . ?
C105 C106 1.41(2) . ?
C106 C113 1.49(3) . ?
C111 C112 1.31(2) . ?
C117 C118 1.34(3) . ?
F1 C207 1.318(12) . ?
F1A C207 1.323(12) . ?
F2 C207 1.320(12) . ?
F2A C207 1.319(12) . ?
F3 C207 1.341(12) . ?
F3A C207 1.337(12) . ?
F4 C208 1.351(11) . ?
F4A C208 1.346(12) . ?
F5 C208 1.331(11) . ?
F5A C208 1.337(12) . ?
F6 C208 1.354(11) . ?
F6A C208 1.354(12) . ?
F7 C215 1.347(11) . ?
F7A C215 1.341(11) . ?
F8 C215 1.328(11) . ?
F8A C215 1.334(11) . ?
F9 C215 1.328(11) . ?
F9A C215 1.325(11) . ?
F10 C216 1.351(11) . ?
F10A C216 1.348(11) . ?
F11 C216 1.350(11) . ?
F11A C216 1.350(11) . ?
F12 C216 1.337(11) . ?
F12A C216 1.339(11) . ?
F13 C223 1.302(11) . ?
F13A C223 1.301(12) . ?
F14 C223 1.328(11) . ?
F14A C223 1.327(12) . ?
F15 C223 1.304(11) . ?
F15A C223 1.303(12) . ?
F16 C224 1.321(11) . ?
F16A C224 1.325(11) . ?
F17 C224 1.333(11) . ?
F17A C224 1.332(11) . ?
F18 C224 1.320(11) . ?
F18A C224 1.317(11) . ?
F19 C231 1.30(2) . ?
F20 C231 1.35(2) . ?
F21 C231 1.32(2) . ?
F22 C232 1.323(12) . ?
F22A C232 1.324(12) . ?
F23 C232 1.319(12) . ?
F23A C232 1.317(12) . ?
F24 C232 1.336(12) . ?
F24A C232 1.335(12) . ?
C201 C202 1.39(2) . ?
C201 C206 1.40(2) . ?
C201 B200 1.65(3) . ?
C202 C203 1.43(2) . ?
C203 C204 1.33(2) . ?
C203 C207 1.47(3) . ?
C204 C205 1.35(2) . ?
C205 C206 1.43(2) . ?
C205 C208 1.48(3) . ?
C209 C210 1.37(2) . ?
C209 C214 1.37(2) . ?
C209 B200 1.64(3) . ?
C210 C211 1.40(2) . ?
C211 C212 1.39(2) . ?
C211 C215 1.48(3) . ?
C212 C213 1.35(2) . ?
C213 C214 1.40(2) . ?
C213 C216 1.49(2) . ?
C217 C218 1.39(2) . ?
C217 C222 1.39(2) . ?
C217 B200 1.59(3) . ?
C218 C219 1.40(2) . ?
C219 C220 1.38(2) . ?
C219 C223 1.52(3) . ?
C220 C221 1.38(2) . ?
C221 C222 1.39(2) . ?
C221 C224 1.53(3) . ?
C225 C226 1.42(2) . ?
C225 C230 1.36(2) . ?
C225 B200 1.63(3) . ?
C226 C227 1.38(2) . ?
C227 C228 1.38(2) . ?
C227 C231 1.49(3) . ?
C228 C229 1.32(2) . ?
C229 C230 1.38(2) . ?
C229 C232 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Rh1 N101 104.7(6) . . ?
C2 Rh1 N7 160.8(7) . . ?
C2 Rh1 N101 94.4(7) . . ?
C2 Rh1 C4 94.4(8) . . ?
C2 Rh1 C109 87.5(7) . . ?
C2 Rh1 C115 91.5(8) . . ?
C4 Rh1 N7 66.5(8) . . ?
C4 Rh1 N101 170.9(7) . . ?
C109 Rh1 N7 91.8(6) . . ?
C109 Rh1 N101 85.8(6) . . ?
C109 Rh1 C4 92.0(8) . . ?
C115 Rh1 N7 90.9(7) . . ?
C115 Rh1 N101 88.9(7) . . ?
C115 Rh1 C4 93.5(8) . . ?
C115 Rh1 C109 174.5(8) . . ?
C6 N7 Rh1 92.2(13) . . ?
C8 N7 Rh1 146.1(16) . . ?
C8 N7 C6 121.7(19) . . ?
C12 N13 C14 114.5(19) . . ?
C102 N101 Rh1 119.3(13) . . ?
C106 N101 Rh1 116.4(13) . . ?
C106 N101 C102 124.3(17) . . ?
C109 N108 C107 124.1(15) . . ?
C109 N108 C112 110.7(15) . . ?
C112 N108 C107 125.1(15) . . ?
C109 N110 C119 127.4(17) . . ?
C111 N110 C109 114.3(16) . . ?
C111 N110 C119 118.2(17) . . ?
C115 N114 C113 125.6(17) . . ?
C115 N114 C118 113.4(17) . . ?
C118 N114 C113 121.0(17) . . ?
C115 N116 C117 112.1(18) . . ?
C115 N116 C120 124.8(17) . . ?
C117 N116 C120 123.0(17) . . ?
C3 C2 Rh1 179(2) . . ?
C2 C3 C12 174(2) . . ?
C5 C4 Rh1 140.3(19) . . ?
C5 C4 C6 124(2) . . ?
C6 C4 Rh1 96.0(14) . . ?
N7 C6 C4 104.8(18) . . ?
C11 C6 N7 120(2) . . ?
C11 C6 C4 135(2) . . ?
N7 C8 C9 117(2) . . ?
C10 C9 C8 123(2) . . ?
C11 C10 C9 119(2) . . ?
C10 C11 C6 119(2) . . ?
N13 C12 C3 118(2) . . ?
N13 C12 C17 121(2) . . ?
C17 C12 C3 122(2) . . ?
N13 C14 C15 130(2) . . ?
C16 C15 C14 112(2) . . ?
C15 C16 C17 125(2) . . ?
C16 C17 C12 117(2) . . ?
N101 C102 C103 117.6(18) . . ?
N101 C102 C107 118.5(17) . . ?
C103 C102 C107 123.9(18) . . ?
C104 C103 C102 119.6(19) . . ?
C103 C104 C105 122(2) . . ?
C104 C105 C106 118(2) . . ?
N101 C106 C105 118.1(19) . . ?
N101 C106 C113 124.1(19) . . ?
C105 C106 C113 117.8(19) . . ?
C102 C107 N108 112.0(14) . . ?
N108 C109 Rh1 120.6(13) . . ?
N108 C109 N110 101.1(15) . . ?
N110 C109 Rh1 137.9(14) . . ?
C112 C111 N110 106.1(18) . . ?
C111 C112 N108 107.7(18) . . ?
N114 C113 C106 111.6(16) . . ?
N114 C115 Rh1 118.7(15) . . ?
N116 C115 Rh1 139.8(16) . . ?
N116 C115 N114 101.1(17) . . ?
C118 C117 N116 109(2) . . ?
C117 C118 N114 104(2) . . ?
C202 C201 C206 116.0(15) . . ?
C202 C201 B200 120.0(14) . . ?
C206 C201 B200 123.6(15) . . ?
C201 C202 C203 121.9(16) . . ?
C202 C203 C207 120.7(12) . . ?
C204 C203 C202 119.8(17) . . ?
C204 C203 C207 119.5(14) . . ?
C203 C204 C205 121.5(18) . . ?
C204 C205 C206 119.9(16) . . ?
C204 C205 C208 122.9(13) . . ?
C206 C205 C208 117.2(12) . . ?
C201 C206 C205 120.9(16) . . ?
F1 C207 F2 106.6(13) . . ?
F1 C207 F3 104.6(13) . . ?
F1 C207 C203 114.2(12) . . ?
F1A C207 F3A 104.6(13) . . ?
F1A C207 C203 113.9(12) . . ?
F2 C207 F3 104.4(13) . . ?
F2 C207 C203 114.0(12) . . ?
F2A C207 F1A 106.1(13) . . ?
F2A C207 F3A 104.8(13) . . ?
F2A C207 C203 114.2(12) . . ?
F3 C207 C203 112.0(11) . . ?
F3A C207 C203 112.4(12) . . ?
F4 C208 F6 104.8(12) . . ?
F4 C208 C205 112.2(11) . . ?
F4A C208 F6A 105.4(12) . . ?
F4A C208 C205 112.6(11) . . ?
F5 C208 F4 107.0(12) . . ?
F5 C208 F6 107.0(12) . . ?
F5 C208 C205 113.5(11) . . ?
F5A C208 F4A 107.1(12) . . ?
F5A C208 F6A 106.0(12) . . ?
F5A C208 C205 113.4(12) . . ?
F6 C208 C205 111.9(11) . . ?
F6A C208 C205 111.8(11) . . ?
C210 C209 C214 117.4(15) . . ?
C210 C209 B200 120.3(15) . . ?
C214 C209 B200 122.2(15) . . ?
C209 C210 C211 122.6(16) . . ?
C210 C211 C215 121.7(12) . . ?
C212 C211 C210 118.8(15) . . ?
C212 C211 C215 119.5(12) . . ?
C213 C212 C211 119.0(16) . . ?
C212 C213 C214 121.1(16) . . ?
C212 C213 C216 120.9(12) . . ?
C214 C213 C216 117.9(12) . . ?
C209 C214 C213 121.1(16) . . ?
F7 C215 C211 111.6(10) . . ?
F7A C215 C211 111.5(11) . . ?
F8 C215 F7 105.5(11) . . ?
F8 C215 C211 113.0(11) . . ?
F8A C215 F7A 105.6(11) . . ?
F8A C215 C211 112.5(11) . . ?
F9 C215 F7 105.8(11) . . ?
F9 C215 F8 106.9(12) . . ?
F9 C215 C211 113.4(11) . . ?
F9A C215 F7A 106.2(12) . . ?
F9A C215 F8A 106.9(12) . . ?
F9A C215 C211 113.6(11) . . ?
F10 C216 C213 113.0(10) . . ?
F10A C216 F11A 104.8(11) . . ?
F10A C216 C213 113.2(10) . . ?
F11 C216 F10 104.7(11) . . ?
F11 C216 C213 112.9(10) . . ?
F11A C216 C213 112.7(10) . . ?
F12 C216 F10 105.5(11) . . ?
F12 C216 F11 105.7(11) . . ?
F12 C216 C213 114.2(10) . . ?
F12A C216 F10A 105.7(11) . . ?
F12A C216 F11A 105.4(11) . . ?
F12A C216 C213 114.2(11) . . ?
C218 C217 C222 114.8(15) . . ?
C218 C217 B200 121.4(15) . . ?
C222 C217 B200 123.8(15) . . ?
C217 C218 C219 123.3(16) . . ?
C218 C219 C223 119.0(12) . . ?
C220 C219 C218 120.2(16) . . ?
C220 C219 C223 120.8(12) . . ?
C219 C220 C221 117.9(16) . . ?
C220 C221 C222 121.0(16) . . ?
C220 C221 C224 120.3(12) . . ?
C222 C221 C224 118.7(12) . . ?
C217 C222 C221 122.8(15) . . ?
F13 C223 F14 106.1(12) . . ?
F13 C223 F15 108.6(12) . . ?
F13 C223 C219 113.0(11) . . ?
F13A C223 F14A 106.0(12) . . ?
F13A C223 F15A 108.1(13) . . ?
F13A C223 C219 113.1(12) . . ?
F14 C223 C219 110.8(11) . . ?
F14A C223 C219 110.3(11) . . ?
F15 C223 F14 105.6(12) . . ?
F15 C223 C219 112.3(11) . . ?
F15A C223 F14A 106.1(12) . . ?
F15A C223 C219 112.8(12) . . ?
F16 C224 F17 106.5(11) . . ?
F16 C224 C221 111.9(10) . . ?
F16A C224 F17A 106.1(11) . . ?
F16A C224 C221 112.0(11) . . ?
F17 C224 C221 111.3(10) . . ?
F17A C224 C221 111.1(11) . . ?
F18 C224 F16 108.2(11) . . ?
F18 C224 F17 106.5(11) . . ?
F18 C224 C221 112.1(10) . . ?
F18A C224 F16A 107.7(12) . . ?
F18A C224 F17A 107.1(11) . . ?
F18A C224 C221 112.5(11) . . ?
C226 C225 B200 124.0(16) . . ?
C230 C225 C226 113.0(16) . . ?
C230 C225 B200 122.6(15) . . ?
C227 C226 C225 123.8(18) . . ?
C226 C227 C231 120.4(19) . . ?
C228 C227 C226 118.7(17) . . ?
C228 C227 C231 120.8(18) . . ?
C229 C228 C227 118.9(18) . . ?
C228 C229 C230 122.2(18) . . ?
C228 C229 C232 118.7(14) . . ?
C230 C229 C232 119.2(13) . . ?
C225 C230 C229 123.4(17) . . ?
F19 C231 F20 107(2) . . ?
F19 C231 F21 106.7(19) . . ?
F19 C231 C227 115(2) . . ?
F20 C231 C227 110.0(18) . . ?
F21 C231 F20 106(2) . . ?
F21 C231 C227 111.9(19) . . ?
F22 C232 F24 104.7(13) . . ?
F22 C232 C229 113.7(12) . . ?
F22A C232 F24A 104.6(13) . . ?
F22A C232 C229 113.5(12) . . ?
F23 C232 F22 106.0(13) . . ?
F23 C232 F24 104.8(13) . . ?
F23 C232 C229 113.8(12) . . ?
F23A C232 F22A 106.2(13) . . ?
F23A C232 F24A 105.2(13) . . ?
F23A C232 C229 114.0(12) . . ?
F24 C232 C229 113.0(12) . . ?
F24A C232 C229 112.5(12) . . ?
C209 B200 C201 103.3(14) . . ?
C217 B200 C201 111.5(14) . . ?
C217 B200 C209 114.0(14) . . ?
C217 B200 C225 104.6(14) . . ?
C225 B200 C201 111.0(14) . . ?
C225 B200 C209 112.7(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 278.9 89.9 ?
2 -0.500 0.000 0.000 478.3 106.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.928
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0512abc19s
_database_code_depnum_ccdc_archive 'CCDC 1970209'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-12)(NBD)][BArF4].0.5Hexane
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0512abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note 
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0512abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0512abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        16% Note 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note  
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================


_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C32 H43 N5 Rh, C32 H12 B F24, 0.5(C6 H14)'
_chemical_formula_sum            'C67 H62 B F24 N5 Rh'
_chemical_formula_weight         1506.93
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7452(4)
_cell_length_b                   16.7896(5)
_cell_length_c                   18.5777(7)
_cell_angle_alpha                84.062(3)
_cell_angle_beta                 73.668(3)
_cell_angle_gamma                70.038(3)
_cell_volume                     3304.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.0740
_cell_measurement_theta_min      3.7000
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1530
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -10 0.0263
-2 0 10 0.0371
3 10 5 0.1489
-3 -10 -5 0.1225
7 -1 6 0.0256
-7 1 -6 0.0053

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 243 K'
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0015 0.0218 -9.9849 -0.8756 0.4305 0.0850
-2.0015 -0.0218 9.9849 0.8756 -0.4305 -0.0850
2.9614 9.9733 4.9069 0.3211 -0.1302 0.9033
-2.9614 -9.9733 -4.9069 -0.3211 0.1302 -0.9033
6.9750 -0.9771 5.9818 0.4238 0.9482 0.0700
-6.9750 0.9771 -5.9818 -0.4238 -0.9482 -0.0700

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39054
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        70.076
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         6.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00   12.50    --  -41.57  37.00 120.00   99
  2  ω    -93.00  -2.00   1.00   12.50    --  -41.57 125.00-180.00   91
  3  ω   -116.00 -17.00   1.00   12.50    --  -41.57 -37.00 -60.00   99
  4  ω      1.00  82.00   1.00   12.50    --   41.57 -99.00-150.00   81
  5  ω      9.00 118.00   1.00   12.50    --   41.57  77.00 -30.00  109
  6  ω     32.00 107.00   1.00   12.50    --   41.57-140.00 140.00   75
  7  ω     34.00 118.00   1.00   50.00    --  107.00-125.00  30.00   84
  8  ω     35.00 136.00   1.00   50.00    --  107.00 -61.00   0.00  101
  9  ω     34.00 118.00   1.00   50.00    --  107.00-125.00 150.00   84
 10  ω     94.00 178.00   1.00   50.00    --  107.00 125.00  90.00   84
 11  ω     24.00 110.00   1.00   50.00    --  107.00 -94.00 150.00   86
 12  ω     34.00 121.00   1.00   50.00    --  107.00-129.00 -46.00   87
 13  ω     31.00 140.00   1.00   50.00    --  107.00 -77.00-120.00  109
 14  ω     94.00 178.00   1.00   50.00    --  107.00 125.00 -60.00   84
 15  ω     94.00 178.00   1.00   50.00    --  107.00 125.00 -30.00   84
 16  ω     81.00 178.00   1.00   50.00    --  107.00  45.00 120.00   97
 17  ω     78.00 178.00   1.00   50.00    --  107.00  61.00  60.00  100
 18  ω     24.00 110.00   1.00   50.00    --  107.00 -94.00  30.00   86
 19  ω     94.00 178.00   1.00   50.00    --  107.00 125.00  60.00   84
 20  ω     34.00 118.00   1.00   50.00    --  107.00-125.00-150.00   84
 21  ω     74.00 178.00   1.00   50.00    --  107.00  77.00 -60.00  104
 22  ω     81.00 178.00   1.00   50.00    --  107.00  45.00  30.00   97
 23  ω   -115.00 -95.00   1.00   12.50    --  -41.57 -57.00  60.00   20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130123000
_diffrn_orient_matrix_UB_12      -0.0057998000
_diffrn_orient_matrix_UB_13      0.0850759000
_diffrn_orient_matrix_UB_21      0.1419046000
_diffrn_orient_matrix_UB_22      -0.0479216000
_diffrn_orient_matrix_UB_23      -0.0147793000
_diffrn_orient_matrix_UB_31      0.0248018000
_diffrn_orient_matrix_UB_32      0.0848563000
_diffrn_orient_matrix_UB_33      -0.0033528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10611
_reflns_number_total             12524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         12524
_refine_ls_number_restraints     1045
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+2.3185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C415-F7 \\sim C415-F8 \\sim C415-F9 \\sim C415-F7A \\sim C415-F8A \\sim
C415-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C411-F7 \\sim C411-F8 \\sim C411-F9 \\sim C411-F7A \\sim C411-F8A \\sim
C411-F9A
 with sigma of 0.01
 C431-F19 \\sim C431-F20 \\sim C431-F21 \\sim C431-F19A \\sim C431-F20A \\sim
C431-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C427-F19 \\sim C427-F20 \\sim C427-F21 \\sim C427-F19A \\sim C427-F20A \\sim
C427-F21A
 with sigma of 0.01
 C432-F22 \\sim C432-F23 \\sim C432-F24 \\sim C432-F22A \\sim C432-F23A \\sim
C432-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C429-F22 \\sim C429-F23 \\sim C429-F24 \\sim C429-F22A \\sim C429-F23A \\sim
C429-F24A
 with sigma of 0.01
 C91B-C90B \\sim C91A-C90A \\sim C92B-C91B \\sim C92A-C91A \\sim C93A-C92A
\\sim C93B-C92B \\sim C94A-
 C93A \\sim C94B-C93B \\sim C95A-C94A \\sim C95B-C94B
 with sigma of 0.01
 C121-C120 \\sim C221-C120 \\sim C222-C221 \\sim C122-C121 \\sim C223-C222
\\sim C123-C122 \\sim C224-
 C223 \\sim C124-C123 \\sim C125-C124 \\sim C225-C224 \\sim C126-C125 \\sim
C226-C225 \\sim C127-C126 ~
 C226-C127
 with sigma of 0.01
3. Restrained planarity
 C90A, C91A, C92A, C93A, C94A, C95A
 with sigma of 0.01
 C90B, C91B, C92B, C93B, C94B, C95B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C120 \\sim C121 \\sim C221 \\sim C222 \\sim C122 \\sim C123 \\sim C223 \\sim
C124 \\sim C224 \\sim C125 \\sim C225 \\sim C126 \\sim C226 \\sim C127 \\sim F1
\\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8 \\sim
F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim
F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A
\\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim
F24A \\sim C90A \\sim C91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim
C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C95B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C221) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq,
Uanis(C90A) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C92A) \\sim Ueq,
Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C95A) \\sim Ueq,
Uanis(C90B) \\sim Ueq, Uanis(C91B) \\sim Ueq, Uanis(C92B) \\sim Ueq,
Uanis(C93B) \\sim Ueq, Uanis(C94B) \\sim Ueq, Uanis(C95B) \\sim Ueq: with sigma
of 0.006 and sigma for terminal atoms of 0.012
5. Others
 Sof(H12C)=Sof(H12D)=Sof(H12S)=Sof(H12T)=Sof(C221)=Sof(H22A)=Sof(H22B)=
 Sof(C222)=Sof(H22C)=Sof(H22D)=Sof(C223)=Sof(H22E)=Sof(H22F)=Sof(C224)=
 Sof(H22G)=Sof(H22H)=Sof(C225)=Sof(H22I)=Sof(H22J)=Sof(C226)=Sof(H22K)=
 Sof(H22L)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12E)=Sof(H12F)=Sof(C122)=Sof(H12G)=
 Sof(H12H)=Sof(C123)=Sof(H12I)=Sof(H12J)=Sof(C124)=Sof(H12K)=Sof(H12L)=
 Sof(C125)=Sof(H12M)=Sof(H12N)=Sof(C126)=Sof(H12O)=Sof(H12P)=Sof(H12Q)=
 Sof(H12R)=FVAR(1)
 Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91B)=Sof(H91C)=Sof(H91D)=
 Sof(C92B)=Sof(H92C)=Sof(H92D)=Sof(C93B)=Sof(H93C)=Sof(H93D)=Sof(C94B)=
 Sof(H94C)=Sof(H94D)=Sof(C95B)=Sof(H95D)=Sof(H95E)=Sof(H95F)=0.5*(1-FVAR(3))
 Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91A)=Sof(H91A)=Sof(H91B)=
 Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(C94A)=
 Sof(H94A)=Sof(H94B)=Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=0.5*FVAR(3)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(4)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(5)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C107(H10A,H10B), C113(H11A,H11B), C119(H11C,H11D), C120(H12A,
 H12B), C120(H12C,H12D), C121(H12E,H12F), C122(H12G,H12H), C123(H12I,H12J),
 C124(H12K,H12L), C125(H12M,H12N), C126(H12O,H12P), C127(H12Q,H12R), C127(H12S,
 H12T), C128(H12U,H12V), C129(H12W,H12X), C130(H13A,H13B), C221(H22A,H22B),
 C222(H22C,H22D), C223(H22E,H22F), C224(H22G,H22H), C225(H22I,H22J), C226(H22K,
 H22L), C91A(H91A,H91B), C92A(H92A,H92B), C93A(H93A,H93B), C94A(H94A,H94B),
 C91B(H91C,H91D), C92B(H92C,H92D), C93B(H93C,H93D), C94B(H94C,H94D)
6.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C111(H111), C112(H112), C117(H117),
 C118(H118), C402(H402), C404(H404), C406(H406), C410(H410), C412(H412),
 C414(H414), C418(H418), C420(H420), C422(H422), C426(H426), C428(H428),
 C430(H430)
6.d Idealised Me refined as rotating group:
 C90A(H90A,H90B,H90C), C95A(H95A,H95B,H95C), C90B(H90D,H90E,H90F), C95B(H95D,
 H95E,H95F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.55202(3) 0.40784(2) 0.18110(2) 0.03236(9) Uani 1 1 d . . . . .
N101 N 0.3449(3) 0.48608(19) 0.23937(17) 0.0353(7) Uani 1 1 d . . . . .
N108 N 0.4628(3) 0.37189(17) 0.35070(16) 0.0336(6) Uani 1 1 d . . . . .
N110 N 0.6623(3) 0.34075(18) 0.32370(17) 0.0351(6) Uani 1 1 d . . . . .
N114 N 0.4881(3) 0.58929(19) 0.14494(17) 0.0401(7) Uani 1 1 d . . . . .
N116 N 0.6597(3) 0.5594(2) 0.17717(18) 0.0409(7) Uani 1 1 d . . . . .
C2 C 0.7058(4) 0.3526(2) 0.0925(2) 0.0391(8) Uani 1 1 d . . . . .
H2 H 0.7851 0.3669 0.0804 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6011(4) 0.4005(2) 0.0635(2) 0.0412(9) Uani 1 1 d . . . . .
H3 H 0.6011 0.4510 0.0298 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5404(4) 0.3353(3) 0.0536(2) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.4812 0.3520 0.0209 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4875(4) 0.3164(3) 0.1371(2) 0.0455(10) Uani 1 1 d . . . . .
H5 H 0.4014 0.3121 0.1576 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5869(4) 0.2698(2) 0.1652(2) 0.0437(9) Uani 1 1 d . . . . .
H6 H 0.5813 0.2279 0.2073 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7050(4) 0.2605(3) 0.0998(2) 0.0440(9) Uani 1 1 d . . . . .
H7 H 0.7842 0.2153 0.1047 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6552(4) 0.2541(3) 0.0329(2) 0.0499(10) Uani 1 1 d . . . . .
H8A H 0.6316 0.2025 0.0349 0.060 Uiso 1 1 calc R . . . .
H8B H 0.7138 0.2586 -0.0163 0.060 Uiso 1 1 calc R . . . .
C102 C 0.2808(3) 0.4670(2) 0.3075(2) 0.0355(8) Uani 1 1 d . . . . .
C103 C 0.1646(4) 0.5222(3) 0.3452(2) 0.0446(9) Uani 1 1 d . . . . .
H103 H 0.1206 0.5070 0.3929 0.054 Uiso 1 1 calc R . . . .
C104 C 0.1145(4) 0.5988(3) 0.3128(3) 0.0496(10) Uani 1 1 d . . . . .
H104 H 0.0358 0.6373 0.3379 0.060 Uiso 1 1 calc R . . . .
C105 C 0.1798(4) 0.6190(3) 0.2433(2) 0.0440(9) Uani 1 1 d . . . . .
H105 H 0.1467 0.6714 0.2196 0.053 Uiso 1 1 calc R . . . .
C106 C 0.2946(4) 0.5614(2) 0.2087(2) 0.0373(8) Uani 1 1 d . . . . .
C107 C 0.3393(4) 0.3829(2) 0.3413(2) 0.0419(9) Uani 1 1 d . . . . .
H10A H 0.2829 0.3770 0.3909 0.050 Uiso 1 1 calc R . . . .
H10B H 0.3468 0.3372 0.3089 0.050 Uiso 1 1 calc R . . . .
C109 C 0.5638(4) 0.3719(2) 0.2920(2) 0.0346(8) Uani 1 1 d . . . . .
C111 C 0.6232(4) 0.3237(2) 0.3996(2) 0.0401(9) Uani 1 1 d . . . . .
H111 H 0.6750 0.3022 0.4331 0.048 Uiso 1 1 calc R . . . .
C112 C 0.4976(4) 0.3437(2) 0.4167(2) 0.0398(9) Uani 1 1 d . . . . .
H112 H 0.4433 0.3393 0.4646 0.048 Uiso 1 1 calc R . . . .
C113 C 0.3739(4) 0.5816(3) 0.1348(2) 0.0433(9) Uani 1 1 d . . . . .
H11A H 0.3958 0.5360 0.0985 0.052 Uiso 1 1 calc R . . . .
H11B H 0.3259 0.6353 0.1143 0.052 Uiso 1 1 calc R . . . .
C115 C 0.5745(4) 0.5242(2) 0.17056(19) 0.0361(8) Uani 1 1 d . . . . .
C117 C 0.6251(5) 0.6445(3) 0.1558(2) 0.0505(11) Uani 1 1 d . . . . .
H117 H 0.6699 0.6824 0.1550 0.061 Uiso 1 1 calc R . . . .
C118 C 0.5176(5) 0.6633(3) 0.1366(2) 0.0488(10) Uani 1 1 d . . . . .
H118 H 0.4706 0.7169 0.1204 0.059 Uiso 1 1 calc R . . . .
C119 C 0.7933(4) 0.3079(2) 0.2805(2) 0.0423(9) Uani 1 1 d . . . . .
H11C H 0.8465 0.3250 0.3046 0.051 Uiso 1 1 calc R . . . .
H11D H 0.8023 0.3328 0.2293 0.051 Uiso 1 1 calc R . . . .
C120 C 0.8379(4) 0.2114(3) 0.2754(3) 0.0546(11) Uani 1 1 d D U . . .
H12A H 0.7777 0.1943 0.2576 0.066 Uiso 0.825(6) 1 calc R . P A 1
H12B H 0.8385 0.1867 0.3261 0.066 Uiso 0.825(6) 1 calc R . P A 1
H12C H 0.7966 0.1875 0.3224 0.066 Uiso 0.175(6) 1 calc R . P A 2
H12D H 0.8143 0.1948 0.2334 0.066 Uiso 0.175(6) 1 calc R . P A 2
C121 C 0.9697(4) 0.1750(4) 0.2223(3) 0.0537(13) Uani 0.825(6) 1 d D U P A 1
H12E H 0.9819 0.1170 0.2076 0.064 Uiso 0.825(6) 1 calc R . P A 1
H12F H 0.9763 0.2104 0.1762 0.064 Uiso 0.825(6) 1 calc R . P A 1
C122 C 1.0725(5) 0.1720(4) 0.2582(4) 0.0653(15) Uani 0.825(6) 1 d D U P A 1
H12G H 1.0738 0.1299 0.2997 0.078 Uiso 0.825(6) 1 calc R . P A 1
H12H H 1.0525 0.2281 0.2800 0.078 Uiso 0.825(6) 1 calc R . P A 1
C123 C 1.2029(6) 0.1488(5) 0.2030(4) 0.0776(18) Uani 0.825(6) 1 d D U P A 1
H12I H 1.2648 0.1474 0.2303 0.093 Uiso 0.825(6) 1 calc R . P A 1
H12J H 1.2249 0.0911 0.1840 0.093 Uiso 0.825(6) 1 calc R . P A 1
C124 C 1.2144(7) 0.2090(4) 0.1365(4) 0.0748(17) Uani 0.825(6) 1 d D U P A 1
H12K H 1.1701 0.1991 0.1019 0.090 Uiso 0.825(6) 1 calc R . P A 1
H12L H 1.3042 0.1951 0.1092 0.090 Uiso 0.825(6) 1 calc R . P A 1
C125 C 1.1623(7) 0.3025(4) 0.1564(4) 0.0715(17) Uani 0.825(6) 1 d D U P A 1
H12M H 1.0732 0.3163 0.1850 0.086 Uiso 0.825(6) 1 calc R . P A 1
H12N H 1.2086 0.3131 0.1894 0.086 Uiso 0.825(6) 1 calc R . P A 1
C126 C 1.1711(8) 0.3613(4) 0.0890(4) 0.0730(18) Uani 0.825(6) 1 d D U P A 1
H12O H 1.1151 0.3571 0.0595 0.088 Uiso 0.825(6) 1 calc R . P A 1
H12P H 1.2581 0.3433 0.0565 0.088 Uiso 0.825(6) 1 calc R . P A 1
C127 C 1.1342(5) 0.4527(4) 0.1124(4) 0.0756(15) Uani 1 1 d D U . . .
H12Q H 1.1354 0.4888 0.0667 0.091 Uiso 0.825(6) 1 calc R . P A 1
H12R H 1.1993 0.4574 0.1344 0.091 Uiso 0.825(6) 1 calc R . P A 1
H12S H 1.1293 0.4720 0.0608 0.091 Uiso 0.175(6) 1 calc R . P A 2
H12T H 1.1979 0.4713 0.1247 0.091 Uiso 0.175(6) 1 calc R . P A 2
C128 C 1.0056(5) 0.4891(4) 0.1688(3) 0.0661(14) Uani 1 1 d . . . . .
H12U H 1.0042 0.4539 0.2150 0.079 Uiso 1 1 calc R . . . .
H12V H 0.9957 0.5470 0.1823 0.079 Uiso 1 1 calc R . . . .
C129 C 0.8934(4) 0.4929(3) 0.1401(3) 0.0577(12) Uani 1 1 d . . . . .
H12W H 0.8868 0.5340 0.0980 0.069 Uiso 1 1 calc R . . . .
H12X H 0.9064 0.4365 0.1213 0.069 Uiso 1 1 calc R . . . .
C130 C 0.7716(4) 0.5197(3) 0.2031(2) 0.0429(9) Uani 1 1 d . . . . .
H13A H 0.7629 0.4690 0.2334 0.052 Uiso 1 1 calc R . . . .
H13B H 0.7779 0.5596 0.2362 0.052 Uiso 1 1 calc R . . . .
C221 C 0.9799(9) 0.1758(18) 0.2627(14) 0.059(3) Uani 0.175(6) 1 d D U P A 2
H22A H 1.0099 0.2066 0.2920 0.071 Uiso 0.175(6) 1 calc R . P A 2
H22B H 1.0083 0.1146 0.2750 0.071 Uiso 0.175(6) 1 calc R . P A 2
C222 C 1.022(2) 0.1922(18) 0.1788(14) 0.060(3) Uani 0.175(6) 1 d D U P A 2
H22C H 0.9873 0.2539 0.1697 0.072 Uiso 0.175(6) 1 calc R . P A 2
H22D H 0.9837 0.1637 0.1528 0.072 Uiso 0.175(6) 1 calc R . P A 2
C223 C 1.163(2) 0.164(2) 0.1425(18) 0.069(3) Uani 0.175(6) 1 d D U P A 2
H22E H 1.1972 0.1010 0.1425 0.083 Uiso 0.175(6) 1 calc R . P A 2
H22F H 1.1794 0.1839 0.0899 0.083 Uiso 0.175(6) 1 calc R . P A 2
C224 C 1.227(3) 0.1989(16) 0.186(2) 0.070(3) Uani 0.175(6) 1 d D U P A 2
H22G H 1.3190 0.1793 0.1625 0.085 Uiso 0.175(6) 1 calc R . P A 2
H22H H 1.2125 0.1773 0.2381 0.085 Uiso 0.175(6) 1 calc R . P A 2
C225 C 1.178(4) 0.2957(16) 0.1861(18) 0.069(3) Uani 0.175(6) 1 d D U P A 2
H22I H 1.2283 0.3128 0.2124 0.083 Uiso 0.175(6) 1 calc R . P A 2
H22J H 1.0917 0.3110 0.2198 0.083 Uiso 0.175(6) 1 calc R . P A 2
C226 C 1.169(4) 0.3559(7) 0.119(2) 0.071(3) Uani 0.175(6) 1 d D U P A 2
H22K H 1.1091 0.3429 0.0970 0.086 Uiso 0.175(6) 1 calc R . P A 2
H22L H 1.2517 0.3342 0.0825 0.086 Uiso 0.175(6) 1 calc R . P A 2
F1 F 1.0495(3) 0.7475(2) 0.54857(17) 0.0666(7) Uani 1 1 d . U . . .
F2 F 0.9433(4) 0.6691(2) 0.5424(2) 0.0861(11) Uani 1 1 d . U . . .
F3 F 0.8497(3) 0.7922(3) 0.58777(18) 0.0918(12) Uani 1 1 d . U . . .
F4 F 1.2009(4) 0.8739(3) 0.3148(3) 0.1184(16) Uani 1 1 d . U . . .
F5 F 1.0608(4) 0.9546(2) 0.2677(3) 0.1243(18) Uani 1 1 d . U . . .
F6 F 1.1616(4) 0.8341(3) 0.2242(2) 0.1089(15) Uani 1 1 d . U . . .
F7 F 0.2593(8) 0.8645(3) 0.5353(6) 0.081(3) Uani 0.62(2) 1 d D U P B 1
F7A F 0.1478(5) 0.9987(7) 0.4978(8) 0.070(3) Uani 0.38(2) 1 d D U P B 2
F8 F 0.2103(7) 0.9896(6) 0.5731(4) 0.067(2) Uani 0.62(2) 1 d D U P B 1
F8A F 0.2376(10) 0.8681(5) 0.5082(8) 0.064(3) Uani 0.38(2) 1 d D U P B 2
F9 F 0.1559(6) 0.9682(9) 0.4798(4) 0.083(2) Uani 0.62(2) 1 d D U P B 1
F9A F 0.2403(12) 0.9536(13) 0.5835(3) 0.075(3) Uani 0.38(2) 1 d D U P B 2
F10 F 0.4242(3) 1.18374(14) 0.41317(17) 0.0674(8) Uani 1 1 d . U . . .
F11 F 0.4274(4) 1.15420(18) 0.30469(19) 0.0771(9) Uani 1 1 d . U . . .
F12 F 0.5988(3) 1.12934(16) 0.3334(2) 0.0817(11) Uani 1 1 d . U . . .
F13 F 0.8787(3) 0.50846(16) 0.46622(18) 0.0676(8) Uani 1 1 d . U . . .
F14 F 0.9153(3) 0.45431(16) 0.36105(16) 0.0631(7) Uani 1 1 d . U . . .
F15 F 0.7773(3) 0.42836(16) 0.4522(2) 0.0779(10) Uani 1 1 d . U . . .
F16 F 0.3086(2) 0.68521(15) 0.42705(14) 0.0486(6) Uani 1 1 d . U . . .
F17 F 0.3713(3) 0.6597(2) 0.31034(16) 0.0716(9) Uani 1 1 d . U . . .
F18 F 0.3846(3) 0.55703(16) 0.3898(2) 0.0728(9) Uani 1 1 d . U . . .
F19 F 1.0661(5) 0.7044(10) 0.0990(4) 0.069(3) Uani 0.51(2) 1 d D U P C 1
F19A F 0.9868(8) 0.7633(8) -0.0037(3) 0.069(3) Uani 0.49(2) 1 d D U P C 2
F20 F 0.9748(8) 0.6639(6) 0.0347(7) 0.076(3) Uani 0.51(2) 1 d D U P C 1
F20A F 1.0657(6) 0.7448(11) 0.0890(5) 0.080(3) Uani 0.49(2) 1 d D U P C 2
F21 F 1.0073(10) 0.7810(6) 0.0080(6) 0.082(3) Uani 0.51(2) 1 d D U P C 1
F21A F 1.0014(11) 0.6508(3) 0.0615(8) 0.090(4) Uani 0.49(2) 1 d D U P C 2
F22 F 0.4222(5) 0.8863(6) 0.1379(5) 0.106(2) Uani 0.687(12) 1 d D U P D 1
F22A F 0.5377(14) 0.9785(8) 0.0688(10) 0.113(5) Uani 0.313(12) 1 d D U P D 2
F23 F 0.5439(7) 0.8997(6) 0.0334(3) 0.121(3) Uani 0.687(12) 1 d D U P D 1
F23A F 0.4155(7) 0.9340(12) 0.1556(5) 0.107(5) Uani 0.313(12) 1 d D U P D 2
F24 F 0.4859(7) 0.9911(3) 0.1169(5) 0.102(2) Uani 0.687(12) 1 d D U P D 1
F24A F 0.5091(13) 0.8646(7) 0.0562(8) 0.093(4) Uani 0.313(12) 1 d D U P D 2
C401 C 0.8192(3) 0.80677(19) 0.3610(2) 0.0309(7) Uani 1 1 d . . . . .
C402 C 0.8340(3) 0.78051(19) 0.4328(2) 0.0316(7) Uani 1 1 d . . . . .
H402 H 0.7726 0.7600 0.4665 0.038 Uiso 1 1 calc R . . . .
C403 C 0.9341(4) 0.7830(2) 0.4571(2) 0.0372(8) Uani 1 1 d . . . . .
C404 C 1.0253(4) 0.8144(2) 0.4105(3) 0.0429(9) Uani 1 1 d . . . . .
H404 H 1.0941 0.8164 0.4267 0.051 Uiso 1 1 calc R . . . .
C405 C 1.0117(4) 0.8424(2) 0.3400(2) 0.0426(9) Uani 1 1 d . . . . .
C406 C 0.9122(4) 0.8391(2) 0.3157(2) 0.0362(8) Uani 1 1 d . . . . .
H406 H 0.9064 0.8594 0.2668 0.043 Uiso 1 1 calc R . . . .
C407 C 0.9455(4) 0.7492(3) 0.5333(3) 0.0483(10) Uani 1 1 d . . . . .
C408 C 1.1068(5) 0.8772(3) 0.2881(3) 0.0609(13) Uani 1 1 d . . . . .
C409 C 0.5777(3) 0.8851(2) 0.37756(19) 0.0296(7) Uani 1 1 d . . . . .
C410 C 0.4701(3) 0.87940(19) 0.43134(19) 0.0317(7) Uani 1 1 d . . . . .
H410 H 0.4659 0.8250 0.4487 0.038 Uiso 1 1 calc R . . . .
C411 C 0.3691(3) 0.9508(2) 0.4604(2) 0.0346(8) Uani 1 1 d D . . . .
C412 C 0.3730(3) 1.0314(2) 0.4381(2) 0.0369(8) Uani 1 1 d . . . . .
H412 H 0.3042 1.0803 0.4577 0.044 Uiso 1 1 calc R . . . .
C413 C 0.4806(3) 1.0387(2) 0.3863(2) 0.0346(8) Uani 1 1 d . . . . .
C414 C 0.5798(3) 0.9672(2) 0.3565(2) 0.0340(7) Uani 1 1 d . . . . .
H414 H 0.6515 0.9742 0.3206 0.041 Uiso 1 1 calc R . . . .
C415 C 0.2505(4) 0.94273(19) 0.5121(2) 0.0447(10) Uani 1 1 d D . . . .
C416 C 0.4846(4) 1.1248(2) 0.3593(3) 0.0459(10) Uani 1 1 d . . . . .
C417 C 0.6690(3) 0.71434(19) 0.35953(18) 0.0294(7) Uani 1 1 d . . . . .
C418 C 0.7527(3) 0.6408(2) 0.38121(18) 0.0295(7) Uani 1 1 d . . . . .
H418 H 0.8319 0.6419 0.3836 0.035 Uiso 1 1 calc R . . . .
C419 C 0.7247(3) 0.5658(2) 0.39958(19) 0.0311(7) Uani 1 1 d . . . . .
C420 C 0.6102(3) 0.5607(2) 0.39775(19) 0.0333(7) Uani 1 1 d . . . . .
H420 H 0.5899 0.5102 0.4116 0.040 Uiso 1 1 calc R . . . .
C421 C 0.5270(3) 0.6322(2) 0.37501(19) 0.0318(7) Uani 1 1 d . . . . .
C422 C 0.5566(3) 0.7060(2) 0.35463(19) 0.0324(7) Uani 1 1 d . . . . .
H422 H 0.4985 0.7528 0.3366 0.039 Uiso 1 1 calc R . . . .
C423 C 0.8214(4) 0.4900(2) 0.4201(2) 0.0379(8) Uani 1 1 d . . . . .
C424 C 0.3997(4) 0.6327(2) 0.3754(2) 0.0393(8) Uani 1 1 d . . . . .
C425 C 0.7158(3) 0.8125(2) 0.2449(2) 0.0326(7) Uani 1 1 d . . . . .
C426 C 0.8296(4) 0.7700(2) 0.1945(2) 0.0350(8) Uani 1 1 d . . . . .
H426 H 0.8974 0.7354 0.2138 0.042 Uiso 1 1 calc R . . . .
C427 C 0.8475(4) 0.7765(2) 0.1173(2) 0.0430(9) Uani 1 1 d D . . . .
C428 C 0.7488(5) 0.8219(3) 0.0870(2) 0.0493(10) Uani 1 1 d . . . . .
H428 H 0.7601 0.8259 0.0342 0.059 Uiso 1 1 calc R . . . .
C429 C 0.6324(4) 0.8615(2) 0.1358(2) 0.0467(9) Uani 1 1 d D . . . .
C430 C 0.6185(4) 0.8576(2) 0.2130(2) 0.0390(8) Uani 1 1 d . . . . .
H430 H 0.5391 0.8870 0.2451 0.047 Uiso 1 1 calc R . . . .
C431 C 0.9729(4) 0.7340(2) 0.0663(2) 0.0537(11) Uani 1 1 d D . . . .
C432 C 0.5238(5) 0.9091(3) 0.1053(2) 0.0695(15) Uani 1 1 d D . . . .
B400 B 0.6971(4) 0.8043(2) 0.3366(2) 0.0306(8) Uani 1 1 d . . . . .
C90A C 0.816(3) 1.0199(13) 0.1674(16) 0.065(5) Uani 0.293(6) 1 d D U P E -1
H90A H 0.7623 1.0741 0.1522 0.097 Uiso 0.293(6) 1 calc GR . P E -1
H90B H 0.8170 1.0233 0.2196 0.097 Uiso 0.293(6) 1 calc GR . P E -1
H90C H 0.7827 0.9748 0.1631 0.097 Uiso 0.293(6) 1 calc GR . P E -1
C91A C 0.956(2) 0.9991(12) 0.1140(12) 0.082(4) Uani 0.293(6) 1 d D U P E -1
H91A H 0.9956 1.0385 0.1245 0.098 Uiso 0.293(6) 1 calc R . P E -1
H91B H 1.0073 0.9405 0.1236 0.098 Uiso 0.293(6) 1 calc R . P E -1
C92A C 0.950(2) 1.0090(12) 0.0287(13) 0.075(3) Uani 0.293(6) 1 d D U P E -1
H92A H 0.9002 1.0676 0.0178 0.090 Uiso 0.293(6) 1 calc R . P E -1
H92B H 0.9122 0.9691 0.0168 0.090 Uiso 0.293(6) 1 calc R . P E -1
C93A C 1.094(2) 0.9869(12) -0.0180(13) 0.087(4) Uani 0.293(6) 1 d D U P E -1
H93A H 1.1333 1.0270 -0.0082 0.105 Uiso 0.293(6) 1 calc R . P E -1
H93B H 1.1454 0.9280 -0.0091 0.105 Uiso 0.293(6) 1 calc R . P E -1
C94A C 1.070(2) 0.9998(13) -0.0997(13) 0.081(4) Uani 0.293(6) 1 d D U P E -1
H94A H 1.0183 1.0587 -0.1079 0.097 Uiso 0.293(6) 1 calc R . P E -1
H94B H 1.0299 0.9599 -0.1088 0.097 Uiso 0.293(6) 1 calc R . P E -1
C95A C 1.212(2) 0.9781(15) -0.1499(17) 0.077(6) Uani 0.293(6) 1 d D U P E -1
H95A H 1.2216 0.9514 -0.1967 0.115 Uiso 0.293(6) 1 calc GR . P E -1
H95B H 1.2690 0.9393 -0.1222 0.115 Uiso 0.293(6) 1 calc GR . P E -1
H95C H 1.2334 1.0305 -0.1616 0.115 Uiso 0.293(6) 1 calc GR . P E -1
C90B C 0.838(5) 1.015(2) 0.1607(19) 0.077(7) Uani 0.207(6) 1 d D U P E -2
H90D H 0.9183 0.9881 0.1737 0.116 Uiso 0.207(6) 1 calc GR . P E -2
H90E H 0.7793 0.9851 0.1863 0.116 Uiso 0.207(6) 1 calc GR . P E -2
H90F H 0.8034 1.0743 0.1764 0.116 Uiso 0.207(6) 1 calc GR . P E -2
C91B C 0.861(3) 1.0105(17) 0.0716(18) 0.083(4) Uani 0.207(6) 1 d D U P E -2
H91C H 0.8120 1.0637 0.0507 0.100 Uiso 0.207(6) 1 calc R . P E -2
H91D H 0.8437 0.9617 0.0568 0.100 Uiso 0.207(6) 1 calc R . P E -2
C92B C 1.008(3) 0.9981(11) 0.0501(18) 0.085(4) Uani 0.207(6) 1 d D U P E -2
H92C H 1.0537 0.9457 0.0735 0.102 Uiso 0.207(6) 1 calc R . P E -2
H92D H 1.0223 1.0468 0.0676 0.102 Uiso 0.207(6) 1 calc R . P E -2
C93B C 1.056(3) 0.9918(17) -0.040(2) 0.079(4) Uani 0.207(6) 1 d D U P E -2
H93C H 1.0480 0.9420 -0.0594 0.094 Uiso 0.207(6) 1 calc R . P E -2
H93D H 1.0163 1.0442 -0.0654 0.094 Uiso 0.207(6) 1 calc R . P E -2
C94B C 1.199(3) 0.9802(16) -0.0419(17) 0.091(4) Uani 0.207(6) 1 d D U P E -2
H94C H 1.2368 0.9282 -0.0150 0.109 Uiso 0.207(6) 1 calc R . P E -2
H94D H 1.2053 1.0299 -0.0211 0.109 Uiso 0.207(6) 1 calc R . P E -2
C95B C 1.260(4) 0.973(2) -0.1309(17) 0.099(8) Uani 0.207(6) 1 d D U P E -2
H95D H 1.2228 1.0260 -0.1554 0.149 Uiso 0.207(6) 1 calc GR . P E -2
H95E H 1.2444 0.9263 -0.1502 0.149 Uiso 0.207(6) 1 calc GR . P E -2
H95F H 1.3510 0.9610 -0.1415 0.149 Uiso 0.207(6) 1 calc GR . P E -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N101 2.334(3) . ?
Rh1 C2 2.081(4) . ?
Rh1 C3 2.103(4) . ?
Rh1 C5 2.237(3) . ?
Rh1 C6 2.248(4) . ?
Rh1 C109 2.115(4) . ?
Rh1 C115 2.041(3) . ?
N101 C102 1.347(5) . ?
N101 C106 1.343(5) . ?
N108 C107 1.457(5) . ?
N108 C109 1.367(4) . ?
N108 C112 1.388(5) . ?
N110 C109 1.365(5) . ?
N110 C111 1.388(5) . ?
N110 C119 1.460(5) . ?
N114 C113 1.454(5) . ?
N114 C115 1.363(5) . ?
N114 C118 1.383(5) . ?
N116 C115 1.362(5) . ?
N116 C117 1.394(5) . ?
N116 C130 1.447(6) . ?
C2 C3 1.435(6) . ?
C2 C7 1.540(5) . ?
C3 C4 1.545(6) . ?
C4 C5 1.544(6) . ?
C4 C8 1.545(6) . ?
C5 C6 1.371(6) . ?
C6 C7 1.540(5) . ?
C7 C8 1.542(6) . ?
C102 C103 1.395(5) . ?
C102 C107 1.502(6) . ?
C103 C104 1.373(6) . ?
C104 C105 1.378(6) . ?
C105 C106 1.385(5) . ?
C106 C113 1.506(5) . ?
C111 C112 1.345(6) . ?
C117 C118 1.334(7) . ?
C119 C120 1.529(5) . ?
C120 C121 1.537(5) . ?
C120 C221 1.524(8) . ?
C121 C122 1.521(6) . ?
C122 C123 1.530(6) . ?
C123 C124 1.519(6) . ?
C124 C125 1.521(6) . ?
C125 C126 1.514(6) . ?
C126 C127 1.521(6) . ?
C127 C128 1.537(7) . ?
C127 C226 1.537(8) . ?
C128 C129 1.536(7) . ?
C129 C130 1.531(6) . ?
C221 C222 1.523(8) . ?
C222 C223 1.525(8) . ?
C223 C224 1.521(8) . ?
C224 C225 1.527(8) . ?
C225 C226 1.528(8) . ?
F1 C407 1.320(5) . ?
F2 C407 1.346(5) . ?
F3 C407 1.329(5) . ?
F4 C408 1.316(6) . ?
F5 C408 1.287(6) . ?
F6 C408 1.332(6) . ?
F7 C415 1.318(5) . ?
F7A C415 1.328(6) . ?
F8 C415 1.325(5) . ?
F8A C415 1.323(5) . ?
F9 C415 1.333(5) . ?
F9A C415 1.323(6) . ?
F10 C416 1.345(5) . ?
F11 C416 1.333(6) . ?
F12 C416 1.317(5) . ?
F13 C423 1.343(5) . ?
F14 C423 1.335(4) . ?
F15 C423 1.326(4) . ?
F16 C424 1.341(4) . ?
F17 C424 1.337(5) . ?
F18 C424 1.331(5) . ?
F19 C431 1.324(6) . ?
F19A C431 1.327(6) . ?
F20 C431 1.359(5) . ?
F20A C431 1.344(6) . ?
F21 C431 1.325(5) . ?
F21A C431 1.327(6) . ?
F22 C432 1.339(6) . ?
F22A C432 1.322(6) . ?
F23 C432 1.305(5) . ?
F23A C432 1.310(7) . ?
F24 C432 1.315(5) . ?
F24A C432 1.318(6) . ?
C401 C402 1.401(5) . ?
C401 C406 1.410(5) . ?
C401 B400 1.636(5) . ?
C402 C403 1.386(5) . ?
C403 C404 1.394(6) . ?
C403 C407 1.495(6) . ?
C404 C405 1.378(6) . ?
C405 C406 1.385(6) . ?
C405 C408 1.497(6) . ?
C409 C410 1.398(5) . ?
C409 C414 1.401(4) . ?
C409 B400 1.643(5) . ?
C410 C411 1.392(4) . ?
C411 C412 1.386(5) . ?
C411 C415 1.493(5) . ?
C412 C413 1.391(5) . ?
C413 C414 1.387(5) . ?
C413 C416 1.493(5) . ?
C417 C418 1.394(5) . ?
C417 C422 1.402(5) . ?
C417 B400 1.643(4) . ?
C418 C419 1.394(4) . ?
C419 C420 1.386(5) . ?
C419 C423 1.487(5) . ?
C420 C421 1.378(5) . ?
C421 C422 1.387(5) . ?
C421 C424 1.491(5) . ?
C425 C426 1.399(5) . ?
C425 C430 1.389(6) . ?
C425 B400 1.652(5) . ?
C426 C427 1.388(5) . ?
C427 C428 1.384(6) . ?
C427 C431 1.488(6) . ?
C428 C429 1.393(6) . ?
C429 C430 1.393(6) . ?
C429 C432 1.485(7) . ?
C90A C91A 1.606(13) . ?
C91A C92A 1.597(14) . ?
C92A C93A 1.607(14) . ?
C93A C94A 1.602(13) . ?
C94A C95A 1.606(13) . ?
C90B C91B 1.606(14) . ?
C91B C92B 1.606(14) . ?
C92B C93B 1.606(14) . ?
C93B C94B 1.605(14) . ?
C94B C95B 1.606(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Rh1 N101 156.83(15) . . ?
C2 Rh1 C3 40.10(16) . . ?
C2 Rh1 C5 77.96(14) . . ?
C2 Rh1 C6 66.02(14) . . ?
C2 Rh1 C109 118.62(16) . . ?
C3 Rh1 N101 116.75(14) . . ?
C3 Rh1 C5 65.36(15) . . ?
C3 Rh1 C6 78.73(15) . . ?
C3 Rh1 C109 157.63(15) . . ?
C5 Rh1 N101 90.86(13) . . ?
C5 Rh1 C6 35.60(16) . . ?
C6 Rh1 N101 115.09(13) . . ?
C109 Rh1 N101 84.09(13) . . ?
C109 Rh1 C5 108.81(15) . . ?
C109 Rh1 C6 85.13(14) . . ?
C115 Rh1 N101 82.59(13) . . ?
C115 Rh1 C2 95.78(13) . . ?
C115 Rh1 C3 88.95(14) . . ?
C115 Rh1 C5 147.15(17) . . ?
C115 Rh1 C6 161.62(14) . . ?
C115 Rh1 C109 102.51(13) . . ?
C102 N101 Rh1 123.8(3) . . ?
C106 N101 Rh1 117.4(2) . . ?
C106 N101 C102 117.9(3) . . ?
C109 N108 C107 123.2(3) . . ?
C109 N108 C112 111.9(3) . . ?
C112 N108 C107 123.7(3) . . ?
C109 N110 C111 111.9(3) . . ?
C109 N110 C119 123.7(3) . . ?
C111 N110 C119 122.5(3) . . ?
C115 N114 C113 122.7(3) . . ?
C115 N114 C118 111.8(4) . . ?
C118 N114 C113 125.3(4) . . ?
C115 N116 C117 110.5(4) . . ?
C115 N116 C130 128.2(3) . . ?
C117 N116 C130 121.3(3) . . ?
C3 C2 Rh1 70.8(2) . . ?
C3 C2 C7 105.9(3) . . ?
C7 C2 Rh1 100.2(2) . . ?
C2 C3 Rh1 69.1(2) . . ?
C2 C3 C4 105.1(3) . . ?
C4 C3 Rh1 100.6(2) . . ?
C3 C4 C8 102.2(3) . . ?
C5 C4 C3 98.9(3) . . ?
C5 C4 C8 99.9(4) . . ?
C4 C5 Rh1 95.1(2) . . ?
C6 C5 Rh1 72.6(2) . . ?
C6 C5 C4 107.8(4) . . ?
C5 C6 Rh1 71.8(2) . . ?
C5 C6 C7 105.6(4) . . ?
C7 C6 Rh1 93.4(2) . . ?
C2 C7 C8 101.9(3) . . ?
C6 C7 C2 100.2(3) . . ?
C6 C7 C8 100.8(3) . . ?
C7 C8 C4 94.1(3) . . ?
N101 C102 C103 121.9(4) . . ?
N101 C102 C107 117.2(3) . . ?
C103 C102 C107 121.0(3) . . ?
C104 C103 C102 119.3(4) . . ?
C103 C104 C105 119.1(4) . . ?
C104 C105 C106 118.8(4) . . ?
N101 C106 C105 122.9(4) . . ?
N101 C106 C113 115.6(3) . . ?
C105 C106 C113 121.4(4) . . ?
N108 C107 C102 113.7(3) . . ?
N108 C109 Rh1 123.9(3) . . ?
N110 C109 Rh1 133.0(3) . . ?
N110 C109 N108 103.0(3) . . ?
C112 C111 N110 106.7(4) . . ?
C111 C112 N108 106.5(3) . . ?
N114 C113 C106 110.0(3) . . ?
N114 C115 Rh1 117.5(3) . . ?
N116 C115 Rh1 138.5(3) . . ?
N116 C115 N114 103.8(3) . . ?
C118 C117 N116 107.6(4) . . ?
C117 C118 N114 106.4(4) . . ?
N110 C119 C120 111.2(3) . . ?
C119 C120 C121 112.9(4) . . ?
C221 C120 C119 110.1(12) . . ?
C122 C121 C120 112.2(5) . . ?
C121 C122 C123 113.2(5) . . ?
C124 C123 C122 114.5(6) . . ?
C123 C124 C125 114.9(6) . . ?
C126 C125 C124 113.9(6) . . ?
C125 C126 C127 111.5(6) . . ?
C126 C127 C128 116.6(5) . . ?
C226 C127 C128 106.1(17) . . ?
C129 C128 C127 114.4(4) . . ?
C130 C129 C128 110.4(4) . . ?
N116 C130 C129 114.2(4) . . ?
C222 C221 C120 100.1(14) . . ?
C221 C222 C223 117(2) . . ?
C224 C223 C222 110(2) . . ?
C223 C224 C225 111(3) . . ?
C224 C225 C226 128(3) . . ?
C225 C226 C127 132(2) . . ?
C402 C401 C406 114.6(3) . . ?
C402 C401 B400 120.6(3) . . ?
C406 C401 B400 124.6(3) . . ?
C403 C402 C401 123.1(3) . . ?
C402 C403 C404 120.8(4) . . ?
C402 C403 C407 119.2(3) . . ?
C404 C403 C407 120.0(4) . . ?
C405 C404 C403 117.4(4) . . ?
C404 C405 C406 121.7(4) . . ?
C404 C405 C408 119.4(4) . . ?
C406 C405 C408 118.9(4) . . ?
C405 C406 C401 122.4(4) . . ?
F1 C407 F2 106.0(4) . . ?
F1 C407 F3 107.3(4) . . ?
F1 C407 C403 114.5(4) . . ?
F2 C407 C403 111.3(3) . . ?
F3 C407 F2 104.6(4) . . ?
F3 C407 C403 112.5(4) . . ?
F4 C408 F6 104.2(5) . . ?
F4 C408 C405 114.4(5) . . ?
F5 C408 F4 106.4(4) . . ?
F5 C408 F6 104.8(5) . . ?
F5 C408 C405 114.0(4) . . ?
F6 C408 C405 112.0(4) . . ?
C410 C409 C414 115.9(3) . . ?
C410 C409 B400 125.4(3) . . ?
C414 C409 B400 118.6(3) . . ?
C411 C410 C409 122.3(3) . . ?
C410 C411 C415 121.1(3) . . ?
C412 C411 C410 120.7(3) . . ?
C412 C411 C415 118.1(3) . . ?
C411 C412 C413 118.1(3) . . ?
C412 C413 C416 118.9(3) . . ?
C414 C413 C412 120.9(3) . . ?
C414 C413 C416 120.1(3) . . ?
C413 C414 C409 122.1(3) . . ?
F7 C415 F8 106.6(4) . . ?
F7 C415 F9 105.7(4) . . ?
F7 C415 C411 113.7(4) . . ?
F7A C415 C411 113.2(5) . . ?
F8 C415 F9 105.0(4) . . ?
F8 C415 C411 113.2(4) . . ?
F8A C415 F7A 104.7(5) . . ?
F8A C415 C411 113.2(4) . . ?
F9 C415 C411 112.0(4) . . ?
F9A C415 F7A 105.4(5) . . ?
F9A C415 F8A 106.3(5) . . ?
F9A C415 C411 113.4(5) . . ?
F10 C416 C413 112.6(3) . . ?
F11 C416 F10 104.1(4) . . ?
F11 C416 C413 112.8(3) . . ?
F12 C416 F10 106.1(3) . . ?
F12 C416 F11 106.2(4) . . ?
F12 C416 C413 114.2(3) . . ?
C418 C417 C422 114.8(3) . . ?
C418 C417 B400 124.8(3) . . ?
C422 C417 B400 120.3(3) . . ?
C417 C418 C419 122.6(3) . . ?
C418 C419 C423 118.6(3) . . ?
C420 C419 C418 121.2(3) . . ?
C420 C419 C423 120.2(3) . . ?
C421 C420 C419 117.2(3) . . ?
C420 C421 C422 121.5(3) . . ?
C420 C421 C424 120.1(3) . . ?
C422 C421 C424 118.4(3) . . ?
C421 C422 C417 122.6(3) . . ?
F13 C423 C419 112.7(3) . . ?
F14 C423 F13 104.0(3) . . ?
F14 C423 C419 112.9(3) . . ?
F15 C423 F13 107.5(4) . . ?
F15 C423 F14 105.2(3) . . ?
F15 C423 C419 113.8(3) . . ?
F16 C424 C421 112.2(3) . . ?
F17 C424 F16 104.9(3) . . ?
F17 C424 C421 112.7(3) . . ?
F18 C424 F16 106.1(3) . . ?
F18 C424 F17 106.8(3) . . ?
F18 C424 C421 113.5(3) . . ?
C426 C425 B400 121.7(3) . . ?
C430 C425 C426 115.6(3) . . ?
C430 C425 B400 122.6(3) . . ?
C427 C426 C425 122.6(4) . . ?
C426 C427 C431 120.2(4) . . ?
C428 C427 C426 120.4(4) . . ?
C428 C427 C431 119.4(3) . . ?
C427 C428 C429 118.4(4) . . ?
C428 C429 C432 119.7(4) . . ?
C430 C429 C428 120.1(4) . . ?
C430 C429 C432 120.2(4) . . ?
C425 C430 C429 122.8(4) . . ?
F19 C431 F20 103.3(5) . . ?
F19 C431 F21 107.9(5) . . ?
F19 C431 C427 115.2(4) . . ?
F19A C431 F20A 105.3(5) . . ?
F19A C431 C427 113.7(5) . . ?
F20 C431 C427 111.5(4) . . ?
F20A C431 C427 111.6(4) . . ?
F21 C431 F20 103.8(5) . . ?
F21 C431 C427 114.0(5) . . ?
F21A C431 F19A 105.9(5) . . ?
F21A C431 F20A 105.4(5) . . ?
F21A C431 C427 114.2(4) . . ?
F22 C432 C429 112.4(4) . . ?
F22A C432 C429 112.0(6) . . ?
F23 C432 F22 105.4(5) . . ?
F23 C432 F24 106.6(5) . . ?
F23 C432 C429 114.5(4) . . ?
F23A C432 F22A 105.7(6) . . ?
F23A C432 F24A 106.1(6) . . ?
F23A C432 C429 114.8(5) . . ?
F24 C432 F22 104.4(5) . . ?
F24 C432 C429 112.7(4) . . ?
F24A C432 F22A 105.3(6) . . ?
F24A C432 C429 112.2(5) . . ?
C401 B400 C409 106.7(3) . . ?
C401 B400 C417 112.4(3) . . ?
C401 B400 C425 112.6(3) . . ?
C409 B400 C417 111.5(3) . . ?
C409 B400 C425 109.2(3) . . ?
C417 B400 C425 104.5(3) . . ?
C92A C91A C90A 109(2) . . ?
C91A C92A C93A 103.6(19) . . ?
C94A C93A C92A 96.5(18) . . ?
C93A C94A C95A 99(2) . . ?
C90B C91B C92B 96(3) . . ?
C91B C92B C93B 106(3) . . ?
C94B C93B C92B 94(3) . . ?
C93B C94B C95B 100(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.660
_oxdiff_exptl_absorpt_empirical_full_min 0.361
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0333abc17s
_database_code_depnum_ccdc_archive 'CCDC 1970204'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# 2,5,7,8-(F2C6H3)4-bicyclo[4.2.0]octa-1,5,7-triene
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0333abc17s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;
#====================================================================

_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C32 H16 F8'
_chemical_formula_sum            'C32 H16 F8'
_chemical_formula_weight         552.45
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7497(5)
_cell_length_b                   11.1750(4)
_cell_length_c                   11.5688(3)
_cell_angle_alpha                96.962(2)
_cell_angle_beta                 96.945(3)
_cell_angle_gamma                116.711(4)
_cell_volume                     1207.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2050
_cell_measurement_theta_min      4.4990
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method 'Crystals grown from CH2Cl2 at 293 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20046
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.071
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_min         6.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   1.00    3.50    --  -42.36  37.00 150.00   96
  2  ω   -129.00  44.00   1.00    3.50    --  -42.36   0.00 120.00  173
  3  ω      1.00  82.00   1.00    3.50    --   42.36 -99.00 -90.00   81
  4  ω     23.00  97.00   1.00    3.50    --   42.36-125.00-120.00   74
  5  ω     23.00  97.00   1.00    3.50    --   42.36-125.00  30.00   74
  6  ω     36.00 134.00   1.00   14.00    --  106.00 -61.00   0.00   98
  7  ω     36.00 134.00   1.00   14.00    --  106.00 -61.00 150.00   98
  8  ω     36.00 134.00   1.00   14.00    --  106.00 -61.00-120.00   98
  9  ω     34.00 121.00   1.00   14.00    --  106.00-125.00 -60.00   87
 10  ω     32.00 137.00   1.00   14.00    --  106.00 -77.00-120.00  105
 11  ω     31.00 130.00   1.00   14.00    --  106.00 -30.00  30.00   99
 12  ω     34.00 121.00   1.00   14.00    --  106.00-125.00  60.00   87
 13  ω     94.00 178.00   1.00   14.00    --  106.00 125.00 150.00   84
 14  ω     25.00 109.00   1.00   14.00    --  106.00 -94.00  30.00   84
 15  ω     82.00 178.00   1.00   14.00    --  106.00  30.00 -30.00   96
 16  ω     82.00 177.00   1.00   14.00    --  106.00  45.00  60.00   95
 17  ω     34.00 121.00   1.00   14.00    --  106.00-125.00  30.00   87
 18  ω     75.00 178.00   1.00   14.00    --  106.00  77.00  90.00  103
 19  ω     25.00 109.00   1.00   14.00    --  106.00 -94.00 150.00   84
 20  ω     82.00 177.00   1.00   14.00    --  106.00  45.00  90.00   95
 21  ω     94.00 178.00   1.00   14.00    --  106.00 125.00   0.00   84
 22  ω     94.00 178.00   1.00   14.00    --  106.00 125.00  60.00   84
 23  ω     25.00 109.00   1.00   14.00    --  106.00 -94.00  60.00   84
 24  ω     78.00 176.00   1.00   14.00    --  106.00  61.00-150.00   98
 25  ω     34.00 121.00   1.00   14.00    --  106.00-125.00-180.00   87
 26  ω   -116.00 -11.00   1.00    3.50    --  -42.36 -77.00 120.00  105
 27  ω   -116.00 -11.00   1.00    3.50    --  -42.36 -77.00-150.00  105
 28  ω   -116.00 -11.00   1.00    3.50    --  -42.36 -77.00  30.00  105
 29  ω     11.00  55.00   1.00    3.50    --   42.36  77.00 -90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601582000
_diffrn_orient_matrix_UB_12      0.1552132000
_diffrn_orient_matrix_UB_13      0.0418196000
_diffrn_orient_matrix_UB_21      0.1521867000
_diffrn_orient_matrix_UB_22      0.0187281000
_diffrn_orient_matrix_UB_23      0.0103207000
_diffrn_orient_matrix_UB_31      -0.0026509000
_diffrn_orient_matrix_UB_32      0.0186154000
_diffrn_orient_matrix_UB_33      -0.1299028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3924
_reflns_number_total             4575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.3338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C26(H26),
 C28(H28), C30(H30), C34(H34), C36(H36), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F15 F 0.23437(11) 0.59203(11) 0.28879(8) 0.0400(3) Uani 1 1 d . . . . .
F16 F 0.33678(13) 0.99014(12) 0.55572(11) 0.0511(3) Uani 1 1 d . . . . .
F23 F 1.13482(12) 0.72840(15) 1.10082(12) 0.0623(4) Uani 1 1 d . . . . .
F24 F 0.72242(12) 0.36614(13) 1.16349(9) 0.0475(3) Uani 1 1 d . . . . .
F31 F 0.54882(13) 0.04784(12) 0.89388(9) 0.0445(3) Uani 1 1 d . . . . .
F32 F 0.08917(11) -0.00347(11) 0.87935(10) 0.0454(3) Uani 1 1 d . . . . .
F39 F 0.07076(12) 0.01093(11) 0.37673(9) 0.0466(3) Uani 1 1 d . . . . .
F40 F -0.05733(11) 0.36030(13) 0.42354(10) 0.0492(3) Uani 1 1 d . . . . .
C1 C 0.48160(15) 0.56648(16) 0.69859(13) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.52066(16) 0.69317(16) 0.67949(13) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.64369(17) 0.80576(17) 0.77094(15) 0.0309(3) Uani 1 1 d . . . . .
H3A H 0.6052 0.8389 0.8337 0.037 Uiso 1 1 calc R . . . .
H3B H 0.6956 0.8831 0.7322 0.037 Uiso 1 1 calc R . . . .
C4 C 0.74960(17) 0.76278(17) 0.82974(14) 0.0299(3) Uani 1 1 d . . . . .
H4A H 0.8132 0.7631 0.7745 0.036 Uiso 1 1 calc R . . . .
H4B H 0.8091 0.8323 0.9021 0.036 Uiso 1 1 calc R . . . .
C5 C 0.68300(16) 0.62322(16) 0.86397(13) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.55664(16) 0.53291(16) 0.79610(13) 0.0245(3) Uani 1 1 d . . . . .
C7 C 0.44002(16) 0.39031(16) 0.76110(13) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.37179(16) 0.42157(16) 0.66978(13) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.44298(16) 0.72927(16) 0.58775(13) 0.0268(3) Uani 1 1 d . . . . .
C10 C 0.37854(16) 0.64407(16) 0.47589(14) 0.0276(3) Uani 1 1 d . . . . .
H10 H 0.3886 0.5644 0.4555 0.033 Uiso 1 1 calc R . . . .
C11 C 0.30001(17) 0.67810(18) 0.39578(14) 0.0308(3) Uani 1 1 d . . . . .
C12 C 0.28431(18) 0.79385(19) 0.41780(15) 0.0360(4) Uani 1 1 d . . . . .
H12 H 0.2309 0.8156 0.3604 0.043 Uiso 1 1 calc R . . . .
C13 C 0.35087(19) 0.87598(18) 0.52811(17) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.43009(18) 0.84819(17) 0.61317(15) 0.0319(3) Uani 1 1 d . . . . .
H14 H 0.4752 0.9089 0.6878 0.038 Uiso 1 1 calc R . . . .
C17 C 0.76683(16) 0.59626(17) 0.95803(13) 0.0272(3) Uani 1 1 d . . . . .
C18 C 0.91476(18) 0.67611(19) 0.98669(15) 0.0344(4) Uani 1 1 d . . . . .
H18 H 0.9616 0.7477 0.9460 0.041 Uiso 1 1 calc R . . . .
C19 C 0.99157(18) 0.6495(2) 1.07471(16) 0.0411(4) Uani 1 1 d . . . . .
C20 C 0.9317(2) 0.5462(2) 1.13610(16) 0.0418(4) Uani 1 1 d . . . . .
H20 H 0.9872 0.5288 1.1954 0.050 Uiso 1 1 calc R . . . .
C21 C 0.78640(19) 0.46997(19) 1.10589(14) 0.0344(4) Uani 1 1 d . . . . .
C22 C 0.70192(17) 0.49248(17) 1.02123(13) 0.0287(3) Uani 1 1 d . . . . .
H22 H 0.6015 0.4387 1.0059 0.034 Uiso 1 1 calc R . . . .
C25 C 0.39959(16) 0.26230(16) 0.80527(12) 0.0255(3) Uani 1 1 d . . . . .
C26 C 0.49833(18) 0.21587(17) 0.83197(13) 0.0283(3) Uani 1 1 d . . . . .
H26 H 0.5939 0.2666 0.8231 0.034 Uiso 1 1 calc R . . . .
C27 C 0.45354(19) 0.09441(18) 0.87148(14) 0.0329(4) Uani 1 1 d . . . . .
C28 C 0.3170(2) 0.01717(17) 0.88817(14) 0.0362(4) Uani 1 1 d . . . . .
H28 H 0.2891 -0.0661 0.9159 0.043 Uiso 1 1 calc R . . . .
C29 C 0.22368(18) 0.06787(17) 0.86229(14) 0.0333(4) Uani 1 1 d . . . . .
C30 C 0.25968(17) 0.18691(17) 0.81982(13) 0.0290(3) Uani 1 1 d . . . . .
H30 H 0.1912 0.2169 0.8009 0.035 Uiso 1 1 calc R . . . .
C33 C 0.24301(16) 0.33869(16) 0.57854(13) 0.0256(3) Uani 1 1 d . . . . .
C34 C 0.21614(17) 0.20986(17) 0.52085(14) 0.0295(3) Uani 1 1 d . . . . .
H34 H 0.2793 0.1743 0.5414 0.035 Uiso 1 1 calc R . . . .
C35 C 0.09630(18) 0.13557(17) 0.43364(14) 0.0333(4) Uani 1 1 d . . . . .
C36 C 0.00109(18) 0.18239(19) 0.39971(14) 0.0365(4) Uani 1 1 d . . . . .
H36 H -0.0814 0.1290 0.3395 0.044 Uiso 1 1 calc R . . . .
C37 C 0.03204(17) 0.31003(19) 0.45763(15) 0.0340(4) Uani 1 1 d . . . . .
C38 C 0.14889(17) 0.38974(17) 0.54707(14) 0.0291(3) Uani 1 1 d . . . . .
H38 H 0.1651 0.4767 0.5862 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F15 C11 1.3584(19) . ?
F16 C13 1.356(2) . ?
F23 C19 1.357(2) . ?
F24 C21 1.358(2) . ?
F31 C27 1.3546(19) . ?
F32 C29 1.355(2) . ?
F39 C35 1.356(2) . ?
F40 C37 1.3569(19) . ?
C1 C2 1.339(2) . ?
C1 C6 1.4894(19) . ?
C1 C8 1.477(2) . ?
C2 C3 1.515(2) . ?
C2 C9 1.476(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(2) . ?
C5 C6 1.341(2) . ?
C5 C17 1.474(2) . ?
C6 C7 1.483(2) . ?
C7 C8 1.381(2) . ?
C7 C25 1.473(2) . ?
C8 C33 1.465(2) . ?
C9 C10 1.397(2) . ?
C9 C14 1.397(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(3) . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C17 C18 1.400(2) . ?
C17 C22 1.403(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(2) . ?
C19 C20 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 C22 1.377(2) . ?
C22 H22 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C30 1.399(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(2) . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 C30 1.379(2) . ?
C30 H30 0.9500 . ?
C33 C34 1.396(2) . ?
C33 C38 1.401(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(2) . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(3) . ?
C37 C38 1.378(2) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.28(14) . . ?
C2 C1 C8 146.97(14) . . ?
C8 C1 C6 88.25(12) . . ?
C1 C2 C3 115.01(13) . . ?
C1 C2 C9 125.03(14) . . ?
C9 C2 C3 119.49(13) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.45(13) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.32(13) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C6 C5 C4 114.79(13) . . ?
C6 C5 C17 126.68(14) . . ?
C17 C5 C4 118.24(13) . . ?
C5 C6 C1 123.48(14) . . ?
C5 C6 C7 148.78(14) . . ?
C7 C6 C1 87.57(11) . . ?
C8 C7 C6 92.21(12) . . ?
C8 C7 C25 131.17(14) . . ?
C25 C7 C6 136.52(13) . . ?
C7 C8 C1 91.96(12) . . ?
C7 C8 C33 132.80(14) . . ?
C33 C8 C1 135.21(13) . . ?
C10 C9 C2 120.84(14) . . ?
C14 C9 C2 120.03(14) . . ?
C14 C9 C10 119.11(14) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.60(15) . . ?
C11 C10 H10 120.7 . . ?
F15 C11 C10 117.90(15) . . ?
F15 C11 C12 118.19(14) . . ?
C12 C11 C10 123.92(16) . . ?
C11 C12 H12 122.1 . . ?
C13 C12 C11 115.72(14) . . ?
C13 C12 H12 122.1 . . ?
F16 C13 C12 118.36(15) . . ?
F16 C13 C14 117.93(16) . . ?
C12 C13 C14 123.71(16) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 118.90(16) . . ?
C13 C14 H14 120.5 . . ?
C18 C17 C5 119.86(14) . . ?
C18 C17 C22 118.55(14) . . ?
C22 C17 C5 121.59(14) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.15(16) . . ?
C19 C18 H18 120.4 . . ?
F23 C19 C18 118.00(17) . . ?
F23 C19 C20 118.20(15) . . ?
C20 C19 C18 123.80(17) . . ?
C19 C20 H20 122.2 . . ?
C21 C20 C19 115.55(15) . . ?
C21 C20 H20 122.2 . . ?
F24 C21 C20 117.75(14) . . ?
F24 C21 C22 118.14(16) . . ?
C20 C21 C22 124.11(16) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.80(15) . . ?
C21 C22 H22 120.6 . . ?
C26 C25 C7 120.94(14) . . ?
C26 C25 C30 120.13(14) . . ?
C30 C25 C7 118.92(14) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.20(15) . . ?
C27 C26 H26 120.9 . . ?
F31 C27 C26 117.91(16) . . ?
F31 C27 C28 118.35(15) . . ?
C26 C27 C28 123.73(15) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 C27 116.07(15) . . ?
C29 C28 H28 122.0 . . ?
F32 C29 C28 118.07(15) . . ?
F32 C29 C30 118.37(15) . . ?
C28 C29 C30 123.56(16) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 C25 118.28(15) . . ?
C29 C30 H30 120.9 . . ?
C34 C33 C8 119.73(14) . . ?
C34 C33 C38 120.03(14) . . ?
C38 C33 C8 120.22(14) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.55(15) . . ?
C35 C34 H34 120.7 . . ?
F39 C35 C34 118.62(15) . . ?
F39 C35 C36 118.16(15) . . ?
C34 C35 C36 123.21(16) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 C35 116.46(15) . . ?
C37 C36 H36 121.8 . . ?
F40 C37 C36 117.71(15) . . ?
F40 C37 C38 118.59(16) . . ?
C36 C37 C38 123.69(16) . . ?
C33 C38 H38 121.0 . . ?
C37 C38 C33 118.03(16) . . ?
C37 C38 H38 121.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0427abc18s
_database_code_depnum_ccdc_archive 'CCDC 1970208'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(tBuCCCHCHtBu][BArF4].CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0427abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        26% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C27 H37 N5 Rh, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C60 H51 B Cl2 F24 N5 Rh'
_chemical_formula_weight         1482.68
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.4406(3)
_cell_length_b                   17.1714(3)
_cell_length_c                   19.5160(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.0795(16)
_cell_angle_gamma                90
_cell_volume                     6345.89(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41318
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.0150
_cell_measurement_theta_min      3.1830
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 243 K'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.572
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00   9.00   1.00   22.50    --  -23.31 -77.00  90.00  108
  2  ω     34.00 111.00   1.00   22.50    --   24.25-178.00-120.00   77
  3  ω    -20.00  65.00   1.00   22.50    --   24.25 -99.00 -30.00   85
  4  ω      0.00  99.00   1.00   22.50    --   24.25  37.00 -60.00   99
  5  ω   -110.00 -55.00   1.00   22.50    --  -23.31 178.00 -30.00   55
  6  ω    -96.00   5.00   1.00   22.50    --  -23.31 -57.00 120.00  101
  7  ω     34.00 111.00   1.00   22.50    --   24.25-178.00 -30.00   77
  8  ω    -48.00  52.00   1.00   22.50    --   24.25 -57.00   0.00  100
  9  ω     -8.00 100.00   1.00   22.50    --   24.25  77.00 -30.00  108
 10  ω     -4.00  97.00   1.00   22.50    --   24.25  57.00  30.00  101
 11  ω    -20.00  65.00   1.00   22.50    --   24.25 -99.00 120.00   85
 12  ω     -8.00  77.00   1.00   22.50    --   24.25  77.00 120.00   85
 13  ω    -20.00  65.00   1.00   22.50    --   24.25 -99.00-120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287935000
_diffrn_orient_matrix_UB_12      -0.0242101000
_diffrn_orient_matrix_UB_13      0.0028283000
_diffrn_orient_matrix_UB_21      -0.0235280000
_diffrn_orient_matrix_UB_22      0.0316933000
_diffrn_orient_matrix_UB_23      -0.0099964000
_diffrn_orient_matrix_UB_31      -0.0045370000
_diffrn_orient_matrix_UB_32      -0.0107420000
_diffrn_orient_matrix_UB_33      -0.0358381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16694
_reflns_number_total             17717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.023(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         17717
_refine_ls_number_restraints     602
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+6.0549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.023(19)
 -0.023(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8
\\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim
F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F16A \\sim F17
\\sim F17A \\sim F18 \\sim F18A \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim
F24 \\sim F24A \\sim F25 \\sim F25A \\sim F26 \\sim F26A \\sim F27 \\sim F27A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F24A) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F26A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F27A) \\sim Ueq:
with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(F7A) = Uanis(F7)
Uanis(F8A) = Uanis(F8)
Uanis(F9) = Uanis(F9A)
5. Others
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(1)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C113(H11D,H11E), C90(H90A,H90B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C103(H103), C104(H104), C105(H105), C111(H111), C112(H112),
 C117(H117), C118(H118), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C119(H11F,H11G,H11H), C120(H12D,H12E,
 H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.05070(2) 0.42921(2) 0.18878(2) 0.02771(6) Uani 1 1 d . . . . .
N101 N -0.02416(16) 0.39499(19) 0.09398(17) 0.0318(6) Uani 1 1 d . . . . .
N108 N 0.03931(17) 0.28809(17) 0.20931(16) 0.0316(6) Uani 1 1 d . . . . .
N110 N -0.03643(19) 0.26759(18) 0.27072(17) 0.0355(7) Uani 1 1 d . . . . .
N114 N -0.1062(2) 0.5394(3) 0.0748(2) 0.0505(10) Uani 1 1 d . . . . .
N116 N -0.0613(2) 0.6106(2) 0.1635(3) 0.0539(11) Uani 1 1 d . . . . .
C2 C -0.0571(2) 0.4578(2) 0.2923(2) 0.0343(7) Uani 1 1 d . . . . .
C3 C -0.1180(2) 0.4591(2) 0.2544(2) 0.0358(8) Uani 1 1 d . . . . .
C4 C -0.0038(2) 0.4544(2) 0.3570(2) 0.0363(8) Uani 1 1 d . . . . .
H4 H -0.0179 0.4639 0.3997 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0638(2) 0.4387(2) 0.3605(2) 0.0373(8) Uani 1 1 d . . . . .
H5 H 0.0772 0.4340 0.3168 0.045 Uiso 1 1 calc R . . . .
C6 C -0.1960(2) 0.4717(3) 0.2405(3) 0.0476(10) Uani 1 1 d . . . . .
C7 C -0.2356(2) 0.4149(4) 0.1863(3) 0.0585(13) Uani 1 1 d . . . . .
H7A H -0.2217 0.4228 0.1415 0.088 Uiso 1 1 calc GR . . . .
H7B H -0.2865 0.4236 0.1795 0.088 Uiso 1 1 calc GR . . . .
H7C H -0.2243 0.3614 0.2026 0.088 Uiso 1 1 calc GR . . . .
C8 C -0.2143(3) 0.5547(4) 0.2134(5) 0.079(2) Uani 1 1 d . . . . .
H8A H -0.1881 0.5922 0.2474 0.118 Uiso 1 1 calc GR . . . .
H8B H -0.2651 0.5635 0.2076 0.118 Uiso 1 1 calc GR . . . .
H8C H -0.2015 0.5614 0.1681 0.118 Uiso 1 1 calc GR . . . .
C9 C -0.2173(3) 0.4591(6) 0.3112(4) 0.086(2) Uani 1 1 d . . . . .
H9A H -0.2080 0.4050 0.3263 0.129 Uiso 1 1 calc GR . . . .
H9B H -0.2677 0.4703 0.3054 0.129 Uiso 1 1 calc GR . . . .
H9C H -0.1898 0.4941 0.3467 0.129 Uiso 1 1 calc GR . . . .
C10 C 0.1221(3) 0.4275(3) 0.4256(2) 0.0466(10) Uani 1 1 d . . . . .
C11 C 0.1381(3) 0.3396(3) 0.4326(3) 0.0589(13) Uani 1 1 d . . . . .
H11A H 0.1536 0.3213 0.3910 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.0954 0.3114 0.4366 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.1755 0.3302 0.4748 0.088 Uiso 1 1 calc GR . . . .
C12 C 0.1008(4) 0.4532(4) 0.4917(3) 0.0721(18) Uani 1 1 d . . . . .
H12A H 0.1396 0.4432 0.5325 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.0589 0.4241 0.4968 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.0901 0.5090 0.4888 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.1867(4) 0.4715(6) 0.4166(4) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.1778 0.5276 0.4177 0.148 Uiso 1 1 calc GR . . . .
H13B H 0.1974 0.4577 0.3714 0.148 Uiso 1 1 calc GR . . . .
H13C H 0.2270 0.4579 0.4549 0.148 Uiso 1 1 calc GR . . . .
C102 C 0.0317(2) 0.3483(2) 0.0933(2) 0.0321(7) Uani 1 1 d . . . . .
C103 C 0.0472(3) 0.3226(3) 0.0313(2) 0.0423(9) Uani 1 1 d . . . . .
H103 H 0.0870 0.2901 0.0323 0.051 Uiso 1 1 calc R . . . .
C104 C 0.0039(3) 0.3448(3) -0.0321(2) 0.0527(12) Uani 1 1 d . . . . .
H104 H 0.0132 0.3272 -0.0753 0.063 Uiso 1 1 calc R . . . .
C105 C -0.0523(3) 0.3924(3) -0.0317(2) 0.0491(11) Uani 1 1 d . . . . .
H105 H -0.0825 0.4084 -0.0747 0.059 Uiso 1 1 calc R . . . .
C106 C -0.0650(2) 0.4170(3) 0.0316(2) 0.0398(9) Uani 1 1 d . . . . .
C107 C 0.0781(2) 0.3265(2) 0.1633(2) 0.0356(8) Uani 1 1 d . . . . .
H10A H 0.1160 0.2913 0.1555 0.043 Uiso 1 1 calc R . . . .
H10B H 0.1007 0.3741 0.1867 0.043 Uiso 1 1 calc R . . . .
C109 C -0.0183(2) 0.3209(2) 0.22682(18) 0.0298(7) Uani 1 1 d . . . . .
C111 C 0.0099(3) 0.2051(2) 0.2813(2) 0.0454(10) Uani 1 1 d . . . . .
H111 H 0.0082 0.1614 0.3107 0.054 Uiso 1 1 calc R . . . .
C112 C 0.0576(3) 0.2174(2) 0.2427(2) 0.0409(9) Uani 1 1 d . . . . .
H112 H 0.0959 0.1846 0.2390 0.049 Uiso 1 1 calc R . . . .
C113 C -0.1271(2) 0.4697(4) 0.0333(3) 0.0538(13) Uani 1 1 d . . . . .
H11D H -0.1503 0.4848 -0.0154 0.065 Uiso 1 1 calc R . . . .
H11E H -0.1620 0.4406 0.0533 0.065 Uiso 1 1 calc R . . . .
C115 C -0.0735(2) 0.5348(3) 0.1430(3) 0.0423(9) Uani 1 1 d . . . . .
C117 C -0.0868(4) 0.6609(4) 0.1085(5) 0.078(2) Uani 1 1 d . . . . .
H117 H -0.0845 0.7161 0.1099 0.094 Uiso 1 1 calc R . . . .
C118 C -0.1154(4) 0.6166(4) 0.0528(4) 0.076(2) Uani 1 1 d . . . . .
H118 H -0.1377 0.6345 0.0071 0.091 Uiso 1 1 calc R . . . .
C119 C -0.0958(3) 0.2731(3) 0.3045(3) 0.0505(11) Uani 1 1 d . . . . .
H11F H -0.0792 0.2928 0.3526 0.076 Uiso 1 1 calc GR . . . .
H11G H -0.1168 0.2215 0.3060 0.076 Uiso 1 1 calc GR . . . .
H11H H -0.1312 0.3088 0.2777 0.076 Uiso 1 1 calc GR . . . .
C120 C -0.0256(3) 0.6368(3) 0.2334(4) 0.0606(14) Uani 1 1 d . . . . .
H12D H 0.0096 0.6764 0.2294 0.091 Uiso 1 1 calc GR . . . .
H12E H -0.0021 0.5925 0.2606 0.091 Uiso 1 1 calc GR . . . .
H12F H -0.0603 0.6592 0.2573 0.091 Uiso 1 1 calc GR . . . .
Cl91 Cl 0.13041(8) 0.52711(8) 0.19906(9) 0.0632(3) Uani 1 1 d . . . . .
Cl92 Cl 0.27387(7) 0.56809(9) 0.27304(8) 0.0626(3) Uani 1 1 d . . . . .
C90 C 0.2201(3) 0.5295(3) 0.1958(3) 0.0579(13) Uani 1 1 d . . . . .
H90A H 0.2360 0.4760 0.1885 0.069 Uiso 1 1 calc R . . . .
H90B H 0.2255 0.5615 0.1551 0.069 Uiso 1 1 calc R . . . .
F1 F -0.19619(17) 1.1241(2) 0.0644(2) 0.0845(13) Uani 1 1 d . U . . .
F2 F -0.16133(17) 1.1887(2) 0.15661(17) 0.0621(9) Uani 1 1 d . U . . .
F3 F -0.1343(2) 1.2269(2) 0.0630(2) 0.0807(12) Uani 1 1 d . U . . .
F4 F 0.13787(15) 1.03236(15) 0.06348(15) 0.0453(6) Uani 1 1 d . U . . .
F5 F 0.07523(18) 1.1180(2) -0.00261(16) 0.0628(8) Uani 1 1 d . U . . .
F6 F 0.13975(16) 1.15080(17) 0.09734(18) 0.0560(7) Uani 1 1 d . U . . .
F7 F -0.1262(2) 1.1259(3) 0.42042(18) 0.0622(13) Uani 0.812(6) 1 d D U P A 1
F7A F -0.0566(8) 1.0762(12) 0.5256(4) 0.0622(13) Uani 0.188(6) 1 d D U P A 2
F8 F -0.1074(3) 1.0235(2) 0.4789(3) 0.0801(15) Uani 0.812(6) 1 d D U P A 1
F8A F -0.0901(11) 1.1607(6) 0.4494(11) 0.0801(15) Uani 0.188(6) 1 d D U P A 2
F9 F -0.0509(2) 1.1233(4) 0.5170(2) 0.0840(17) Uani 0.812(6) 1 d D U P A 1
F9A F -0.1352(6) 1.0496(13) 0.4376(9) 0.0840(17) Uani 0.188(6) 1 d D U P A 2
F10 F 0.1994(3) 1.1226(4) 0.3842(3) 0.088(2) Uani 0.753(8) 1 d D U P B 1
F10A F 0.2070(6) 1.0668(10) 0.4933(6) 0.089(6) Uani 0.247(8) 1 d D U P B 2
F11 F 0.1883(3) 1.1254(5) 0.4925(3) 0.096(3) Uani 0.753(8) 1 d D U P B 1
F11A F 0.2142(6) 1.0830(9) 0.3881(7) 0.074(5) Uani 0.247(8) 1 d D U P B 2
F12 F 0.21499(19) 1.0237(3) 0.4483(3) 0.0660(15) Uani 0.753(8) 1 d D U P B 1
F12A F 0.1771(5) 1.1715(5) 0.4426(8) 0.050(3) Uani 0.247(8) 1 d D U P B 2
F13 F -0.2764(3) 0.8874(3) 0.0715(3) 0.116(2) Uani 1 1 d . U . . .
F14 F -0.19487(19) 0.8269(3) 0.03753(16) 0.0902(15) Uani 1 1 d . U . . .
F15 F -0.2702(2) 0.7669(2) 0.07807(19) 0.0791(12) Uani 1 1 d . U . . .
F16 F -0.1770(9) 0.8136(6) 0.3958(5) 0.088(3) Uani 0.57(2) 1 d D U P C 1
F16A F -0.1674(8) 0.6916(4) 0.3404(6) 0.063(3) Uani 0.43(2) 1 d D U P C 2
F17 F -0.1452(6) 0.7044(6) 0.3590(7) 0.085(3) Uani 0.57(2) 1 d D U P C 1
F17A F -0.2443(6) 0.7768(11) 0.3477(10) 0.099(5) Uani 0.43(2) 1 d D U P C 2
F18 F -0.2491(3) 0.7452(7) 0.3238(5) 0.071(3) Uani 0.57(2) 1 d D U P C 1
F18A F -0.1381(9) 0.7891(9) 0.4036(3) 0.083(4) Uani 0.43(2) 1 d D U P C 2
F22 F 0.2027(6) 0.8172(4) 0.4303(3) 0.079(3) Uani 0.65(2) 1 d D U P D 1
F22A F 0.2262(11) 0.6993(10) 0.3790(6) 0.073(4) Uani 0.35(2) 1 d D U P D 2
F23 F 0.2510(4) 0.7351(8) 0.3789(3) 0.078(3) Uani 0.65(2) 1 d D U P D 1
F23A F 0.1469(6) 0.7400(13) 0.4261(6) 0.075(4) Uani 0.35(2) 1 d D U P D 2
F24 F 0.1589(6) 0.7061(7) 0.4124(5) 0.097(3) Uani 0.65(2) 1 d D U P D 1
F24A F 0.2295(10) 0.8136(8) 0.4176(8) 0.091(6) Uani 0.35(2) 1 d D U P D 2
F25 F 0.1298(5) 0.8004(3) 0.0776(2) 0.082(2) Uani 0.748(9) 1 d . U P E 1
F25A F 0.1803(10) 0.7460(16) 0.1125(10) 0.087(5) Uani 0.252(9) 1 d . U P E 2
F26 F 0.1740(3) 0.6981(3) 0.1280(2) 0.0512(13) Uani 0.748(9) 1 d . U P E 1
F26A F 0.0966(13) 0.6715(8) 0.1171(8) 0.069(4) Uani 0.252(9) 1 d . U P E 2
F27 F 0.0642(3) 0.7048(6) 0.0919(4) 0.096(3) Uani 0.748(9) 1 d . U P E 1
F27A F 0.0741(9) 0.7711(10) 0.0641(5) 0.055(4) Uani 0.252(9) 1 d . U P E 2
C201 C -0.01033(15) 1.00814(17) 0.18586(15) 0.0184(5) Uani 1 1 d . . . . .
C202 C -0.06972(17) 1.05737(19) 0.16781(17) 0.0231(6) Uani 1 1 d . . . . .
H202 H -0.1071 1.0510 0.1914 0.028 Uiso 1 1 calc R . . . .
C203 C -0.07556(17) 1.11496(19) 0.11673(17) 0.0245(6) Uani 1 1 d . . . . .
C204 C -0.02232(19) 1.1264(2) 0.08111(17) 0.0274(6) Uani 1 1 d . . . . .
H204 H -0.0265 1.1650 0.0456 0.033 Uiso 1 1 calc R . . . .
C205 C 0.03691(18) 1.07983(18) 0.09880(17) 0.0250(6) Uani 1 1 d . . . . .
C206 C 0.04307(16) 1.02224(18) 0.15015(16) 0.0220(5) Uani 1 1 d . . . . .
H206 H 0.0848 0.9917 0.1612 0.026 Uiso 1 1 calc R . . . .
C207 C -0.1413(2) 1.1638(2) 0.0992(2) 0.0349(8) Uani 1 1 d . . . . .
C208 C 0.0972(2) 1.0944(2) 0.0639(2) 0.0368(8) Uani 1 1 d . . . . .
C209 C 0.01067(15) 0.99411(17) 0.32171(15) 0.0196(5) Uani 1 1 d . . . . .
C210 C -0.03867(16) 1.01631(19) 0.35996(15) 0.0223(6) Uani 1 1 d . . . . .
H210 H -0.0863 1.0000 0.3444 0.027 Uiso 1 1 calc R . . . .
C211 C -0.01990(18) 1.0617(2) 0.42031(16) 0.0267(6) Uani 1 1 d D . . . .
C212 C 0.0492(2) 1.0873(2) 0.44545(19) 0.0320(7) Uani 1 1 d . . . . .
H212 H 0.0619 1.1180 0.4868 0.038 Uiso 1 1 calc R . . . .
C213 C 0.09856(18) 1.0660(2) 0.40760(18) 0.0292(7) Uani 1 1 d D . . . .
C214 C 0.07951(17) 1.02177(19) 0.34683(17) 0.0243(6) Uani 1 1 d . . . . .
H214 H 0.1144 1.0098 0.3213 0.029 Uiso 1 1 calc R . . . .
C215 C -0.0757(2) 1.0851(2) 0.45857(17) 0.0364(8) Uani 1 1 d D . . . .
C216 C 0.1739(2) 1.0898(3) 0.4324(2) 0.0508(12) Uani 1 1 d D . . . .
C217 C -0.08089(16) 0.89513(17) 0.23634(15) 0.0207(5) Uani 1 1 d . . . . .
C218 C -0.12500(16) 0.88478(18) 0.16936(16) 0.0226(6) Uani 1 1 d . . . . .
H218 H -0.1135 0.9104 0.1303 0.027 Uiso 1 1 calc R . . . .
C219 C -0.18531(19) 0.8380(2) 0.1582(2) 0.0283(7) Uani 1 1 d . . . . .
C220 C -0.2036(2) 0.7999(2) 0.2140(2) 0.0342(8) Uani 1 1 d . . . . .
H220 H -0.2444 0.7677 0.2067 0.041 Uiso 1 1 calc R . . . .
C221 C -0.1613(2) 0.8096(2) 0.2805(2) 0.0345(8) Uani 1 1 d D . . . .
C222 C -0.10063(19) 0.85484(19) 0.29172(17) 0.0269(6) Uani 1 1 d . . . . .
H222 H -0.0717 0.8587 0.3379 0.032 Uiso 1 1 calc R . . . .
C223 C -0.2309(2) 0.8304(3) 0.0855(2) 0.0393(9) Uani 1 1 d . . . . .
C224 C -0.1806(2) 0.7683(2) 0.3413(3) 0.0517(12) Uani 1 1 d D . . . .
C225 C 0.05344(16) 0.87670(17) 0.25021(16) 0.0203(5) Uani 1 1 d . . . . .
C226 C 0.06298(17) 0.84024(18) 0.18862(16) 0.0217(6) Uani 1 1 d . . . . .
H226 H 0.0350 0.8568 0.1446 0.026 Uiso 1 1 calc R . . . .
C227 C 0.11174(18) 0.78100(19) 0.18960(17) 0.0241(6) Uani 1 1 d . . . . .
C228 C 0.15369(19) 0.7539(2) 0.25280(18) 0.0275(6) Uani 1 1 d . . . . .
H228 H 0.1875 0.7138 0.2536 0.033 Uiso 1 1 calc R . . . .
C229 C 0.14420(18) 0.7878(2) 0.31421(17) 0.0275(6) Uani 1 1 d D . . . .
C230 C 0.09532(18) 0.8473(2) 0.31294(17) 0.0249(6) Uani 1 1 d . . . . .
H230 H 0.0901 0.8688 0.3563 0.030 Uiso 1 1 calc R . . . .
C231 C 0.1196(2) 0.7456(2) 0.12212(19) 0.0381(9) Uani 1 1 d . . . . .
C232 C 0.1880(2) 0.7605(2) 0.3834(2) 0.0426(9) Uani 1 1 d D . . . .
B200 B -0.00693(17) 0.94370(18) 0.24818(16) 0.0174(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N101 2.113(3) . ?
Rh1 C2 2.110(4) . ?
Rh1 C3 2.091(4) . ?
Rh1 C109 2.048(4) . ?
Rh1 C115 2.025(4) . ?
N101 C102 1.353(5) . ?
N101 C106 1.348(5) . ?
N108 C107 1.455(5) . ?
N108 C109 1.364(5) . ?
N108 C112 1.386(5) . ?
N110 C109 1.355(5) . ?
N110 C111 1.387(6) . ?
N110 C119 1.456(6) . ?
N114 C113 1.451(8) . ?
N114 C115 1.341(6) . ?
N114 C118 1.393(7) . ?
N116 C115 1.367(7) . ?
N116 C117 1.379(8) . ?
N116 C120 1.455(8) . ?
C2 C3 1.245(6) . ?
C2 C4 1.442(6) . ?
C3 C6 1.494(6) . ?
C4 C5 1.328(6) . ?
C5 C10 1.512(6) . ?
C6 C7 1.515(7) . ?
C6 C8 1.534(9) . ?
C6 C9 1.543(8) . ?
C10 C11 1.541(7) . ?
C10 C12 1.508(8) . ?
C10 C13 1.509(8) . ?
C102 C103 1.383(6) . ?
C102 C107 1.504(5) . ?
C103 C104 1.383(7) . ?
C104 C105 1.367(8) . ?
C105 C106 1.379(7) . ?
C106 C113 1.516(7) . ?
C111 C112 1.336(7) . ?
C117 C118 1.340(11) . ?
Cl91 C90 1.759(6) . ?
Cl92 C90 1.758(6) . ?
F1 C207 1.318(5) . ?
F2 C207 1.337(5) . ?
F3 C207 1.317(5) . ?
F4 C208 1.328(5) . ?
F5 C208 1.334(5) . ?
F6 C208 1.344(5) . ?
F7 C215 1.294(4) . ?
F7A C215 1.285(8) . ?
F8 C215 1.328(5) . ?
F8A C215 1.331(8) . ?
F9 C215 1.309(5) . ?
F9A C215 1.289(8) . ?
F10 C216 1.289(6) . ?
F10A C216 1.279(8) . ?
F11 C216 1.295(5) . ?
F11A C216 1.297(8) . ?
F12 C216 1.383(6) . ?
F12A C216 1.417(7) . ?
F13 C223 1.307(6) . ?
F14 C223 1.291(6) . ?
F15 C223 1.320(5) . ?
F16 C224 1.308(7) . ?
F16A C224 1.343(7) . ?
F17 C224 1.301(7) . ?
F17A C224 1.280(7) . ?
F18 C224 1.356(7) . ?
F18A C224 1.355(8) . ?
F22 C232 1.322(6) . ?
F22A C232 1.301(7) . ?
F23 C232 1.322(6) . ?
F23A C232 1.325(7) . ?
F24 C232 1.288(6) . ?
F24A C232 1.297(8) . ?
F25 C231 1.326(6) . ?
F25A C231 1.236(17) . ?
F26 C231 1.319(5) . ?
F26A C231 1.344(14) . ?
F27 C231 1.308(7) . ?
F27A C231 1.343(11) . ?
C201 C202 1.410(4) . ?
C201 C206 1.396(4) . ?
C201 B200 1.634(4) . ?
C202 C203 1.390(4) . ?
C203 C204 1.385(5) . ?
C203 C207 1.502(5) . ?
C204 C205 1.380(5) . ?
C205 C206 1.394(4) . ?
C205 C208 1.503(5) . ?
C209 C210 1.395(4) . ?
C209 C214 1.400(4) . ?
C209 B200 1.644(4) . ?
C210 C211 1.390(4) . ?
C211 C212 1.392(5) . ?
C211 C215 1.505(5) . ?
C212 C213 1.387(5) . ?
C213 C214 1.386(4) . ?
C213 C216 1.491(5) . ?
C217 C218 1.403(4) . ?
C217 C222 1.408(4) . ?
C217 B200 1.633(4) . ?
C218 C219 1.397(4) . ?
C219 C220 1.384(5) . ?
C219 C223 1.500(5) . ?
C220 C221 1.382(6) . ?
C221 C222 1.387(5) . ?
C221 C224 1.500(5) . ?
C225 C226 1.404(4) . ?
C225 C230 1.402(4) . ?
C225 B200 1.638(4) . ?
C226 C227 1.388(5) . ?
C227 C228 1.395(5) . ?
C227 C231 1.490(5) . ?
C228 C229 1.382(5) . ?
C229 C230 1.391(5) . ?
C229 C232 1.499(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Rh1 N101 169.10(14) . . ?
C3 Rh1 N101 156.19(14) . . ?
C3 Rh1 C2 34.47(16) . . ?
C109 Rh1 N101 87.06(14) . . ?
C109 Rh1 C2 86.80(15) . . ?
C109 Rh1 C3 100.65(16) . . ?
C115 Rh1 N101 86.28(17) . . ?
C115 Rh1 C2 99.19(18) . . ?
C115 Rh1 C3 86.88(18) . . ?
C115 Rh1 C109 172.43(17) . . ?
C102 N101 Rh1 122.0(2) . . ?
C106 N101 Rh1 120.1(3) . . ?
C106 N101 C102 117.9(4) . . ?
C109 N108 C107 122.5(3) . . ?
C109 N108 C112 112.4(3) . . ?
C112 N108 C107 125.0(4) . . ?
C109 N110 C111 111.4(4) . . ?
C109 N110 C119 126.1(4) . . ?
C111 N110 C119 122.5(4) . . ?
C115 N114 C113 121.0(4) . . ?
C115 N114 C118 111.2(5) . . ?
C118 N114 C113 127.8(5) . . ?
C115 N116 C117 111.2(6) . . ?
C115 N116 C120 125.7(4) . . ?
C117 N116 C120 123.2(5) . . ?
C3 C2 Rh1 71.9(3) . . ?
C3 C2 C4 156.7(4) . . ?
C4 C2 Rh1 129.9(3) . . ?
C2 C3 Rh1 73.6(3) . . ?
C2 C3 C6 154.1(4) . . ?
C6 C3 Rh1 132.3(3) . . ?
C5 C4 C2 124.1(4) . . ?
C4 C5 C10 127.9(4) . . ?
C3 C6 C7 111.7(4) . . ?
C3 C6 C8 110.1(4) . . ?
C3 C6 C9 106.5(4) . . ?
C7 C6 C8 108.4(5) . . ?
C7 C6 C9 109.7(5) . . ?
C8 C6 C9 110.4(6) . . ?
C5 C10 C11 107.3(4) . . ?
C12 C10 C5 112.5(5) . . ?
C12 C10 C11 107.4(4) . . ?
C12 C10 C13 110.5(6) . . ?
C13 C10 C5 108.9(4) . . ?
C13 C10 C11 110.2(6) . . ?
N101 C102 C103 122.2(4) . . ?
N101 C102 C107 117.2(3) . . ?
C103 C102 C107 120.7(4) . . ?
C102 C103 C104 119.0(5) . . ?
C105 C104 C103 119.0(5) . . ?
C104 C105 C106 119.6(4) . . ?
N101 C106 C105 122.3(4) . . ?
N101 C106 C113 117.2(4) . . ?
C105 C106 C113 120.5(4) . . ?
N108 C107 C102 112.7(3) . . ?
N108 C109 Rh1 119.2(3) . . ?
N110 C109 Rh1 137.8(3) . . ?
N110 C109 N108 103.0(3) . . ?
C112 C111 N110 107.7(4) . . ?
C111 C112 N108 105.5(4) . . ?
N114 C113 C106 112.4(4) . . ?
N114 C115 Rh1 119.9(4) . . ?
N114 C115 N116 104.2(4) . . ?
N116 C115 Rh1 135.8(4) . . ?
C118 C117 N116 106.6(5) . . ?
C117 C118 N114 106.8(5) . . ?
Cl92 C90 Cl91 112.3(3) . . ?
C202 C201 B200 119.0(3) . . ?
C206 C201 C202 115.5(3) . . ?
C206 C201 B200 125.4(3) . . ?
C203 C202 C201 122.3(3) . . ?
C202 C203 C207 119.2(3) . . ?
C204 C203 C202 120.8(3) . . ?
C204 C203 C207 120.0(3) . . ?
C205 C204 C203 117.9(3) . . ?
C204 C205 C206 121.5(3) . . ?
C204 C205 C208 118.8(3) . . ?
C206 C205 C208 119.7(3) . . ?
C205 C206 C201 122.0(3) . . ?
F1 C207 F2 104.0(4) . . ?
F1 C207 C203 112.1(3) . . ?
F2 C207 C203 112.5(3) . . ?
F3 C207 F1 108.6(4) . . ?
F3 C207 F2 105.8(4) . . ?
F3 C207 C203 113.3(3) . . ?
F4 C208 F5 107.3(3) . . ?
F4 C208 F6 106.2(4) . . ?
F4 C208 C205 113.4(3) . . ?
F5 C208 F6 106.2(3) . . ?
F5 C208 C205 112.4(4) . . ?
F6 C208 C205 110.9(3) . . ?
C210 C209 C214 116.0(3) . . ?
C210 C209 B200 125.3(3) . . ?
C214 C209 B200 118.5(3) . . ?
C211 C210 C209 121.7(3) . . ?
C210 C211 C212 121.5(3) . . ?
C210 C211 C215 119.3(3) . . ?
C212 C211 C215 119.2(3) . . ?
C213 C212 C211 117.3(3) . . ?
C212 C213 C216 120.1(3) . . ?
C214 C213 C212 121.1(3) . . ?
C214 C213 C216 118.7(3) . . ?
C213 C214 C209 122.3(3) . . ?
F7 C215 F8 105.1(4) . . ?
F7 C215 F9 108.2(4) . . ?
F7 C215 C211 113.4(3) . . ?
F7A C215 F8A 104.9(8) . . ?
F7A C215 F9A 107.4(8) . . ?
F7A C215 C211 113.4(6) . . ?
F8 C215 C211 111.7(3) . . ?
F8A C215 C211 110.3(6) . . ?
F9 C215 F8 104.1(4) . . ?
F9 C215 C211 113.6(3) . . ?
F9A C215 F8A 105.9(8) . . ?
F9A C215 C211 114.3(6) . . ?
F10 C216 F11 114.4(5) . . ?
F10 C216 F12 103.0(5) . . ?
F10 C216 C213 113.2(4) . . ?
F10A C216 F11A 109.8(8) . . ?
F10A C216 F12A 100.3(7) . . ?
F10A C216 C213 117.9(6) . . ?
F11 C216 F12 100.9(5) . . ?
F11 C216 C213 114.8(4) . . ?
F11A C216 F12A 99.6(7) . . ?
F11A C216 C213 117.1(6) . . ?
F12 C216 C213 108.9(4) . . ?
F12A C216 C213 109.0(5) . . ?
C218 C217 C222 116.0(3) . . ?
C218 C217 B200 122.0(3) . . ?
C222 C217 B200 121.8(3) . . ?
C219 C218 C217 122.2(3) . . ?
C218 C219 C223 119.6(3) . . ?
C220 C219 C218 120.4(3) . . ?
C220 C219 C223 120.1(3) . . ?
C221 C220 C219 118.5(3) . . ?
C220 C221 C222 121.3(3) . . ?
C220 C221 C224 118.8(3) . . ?
C222 C221 C224 119.8(4) . . ?
C221 C222 C217 121.6(3) . . ?
F13 C223 F15 104.4(4) . . ?
F13 C223 C219 111.0(4) . . ?
F14 C223 F13 109.7(5) . . ?
F14 C223 F15 106.2(4) . . ?
F14 C223 C219 112.9(3) . . ?
F15 C223 C219 112.3(4) . . ?
F16 C224 F18 104.4(5) . . ?
F16 C224 C221 112.6(5) . . ?
F16A C224 F18A 100.9(6) . . ?
F16A C224 C221 111.7(6) . . ?
F17 C224 F16 110.9(6) . . ?
F17 C224 F18 104.5(6) . . ?
F17 C224 C221 113.3(5) . . ?
F17A C224 F16A 107.8(7) . . ?
F17A C224 F18A 106.8(7) . . ?
F17A C224 C221 116.4(6) . . ?
F18 C224 C221 110.4(4) . . ?
F18A C224 C221 111.9(5) . . ?
C226 C225 B200 121.7(3) . . ?
C230 C225 C226 115.1(3) . . ?
C230 C225 B200 123.1(3) . . ?
C227 C226 C225 122.5(3) . . ?
C226 C227 C228 121.1(3) . . ?
C226 C227 C231 119.6(3) . . ?
C228 C227 C231 119.3(3) . . ?
C229 C228 C227 117.4(3) . . ?
C228 C229 C230 121.2(3) . . ?
C228 C229 C232 119.3(3) . . ?
C230 C229 C232 119.5(3) . . ?
C229 C230 C225 122.7(3) . . ?
F25 C231 C227 110.5(4) . . ?
F25A C231 F26A 108.0(14) . . ?
F25A C231 F27A 109.9(13) . . ?
F25A C231 C227 115.1(8) . . ?
F26 C231 F25 105.1(5) . . ?
F26 C231 C227 114.6(3) . . ?
F26A C231 C227 110.5(7) . . ?
F27 C231 F25 108.3(6) . . ?
F27 C231 F26 105.8(5) . . ?
F27 C231 C227 112.2(4) . . ?
F27A C231 F26A 95.9(11) . . ?
F27A C231 C227 115.6(5) . . ?
F22 C232 C229 112.5(4) . . ?
F22A C232 F23A 105.1(7) . . ?
F22A C232 C229 114.2(6) . . ?
F23 C232 F22 103.4(5) . . ?
F23 C232 C229 112.9(4) . . ?
F23A C232 C229 110.5(5) . . ?
F24 C232 F22 106.1(6) . . ?
F24 C232 F23 107.1(5) . . ?
F24 C232 C229 114.0(5) . . ?
F24A C232 F22A 107.6(7) . . ?
F24A C232 F23A 104.8(7) . . ?
F24A C232 C229 113.8(6) . . ?
C201 B200 C209 105.0(2) . . ?
C201 B200 C225 113.7(2) . . ?
C217 B200 C201 110.8(2) . . ?
C217 B200 C209 113.3(2) . . ?
C217 B200 C225 104.4(2) . . ?
C225 B200 C209 110.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.616
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.023(19)
2 -0.023(19)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0447abc18s
_database_code_depnum_ccdc_archive 'CCDC 1970206'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(NBD)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0447abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note 
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0447abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        21% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0447abc18s          
; 
PROBLEM: Largest Solvent Accessible VOID in the Structure         37 A**3   
RESPONSE: 
Problematic solvent disorder was treated using a solvent mask see
_smtbx_masks_void for details.
;
#====================================================================


_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C22 H25 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C54 H37 B F24 N5 Rh'
_chemical_formula_weight         1325.60
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.95902(18)
_cell_length_b                   18.45666(19)
_cell_length_c                   34.7576(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7133(10)
_cell_angle_gamma                90
_cell_volume                     10753.81(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    78066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.3010
_cell_measurement_theta_min      2.8560
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5296
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            128904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  97.00   1.00    7.50    --   24.56  57.00   0.00  101
  2  ω     35.00 113.00   1.00    7.50    --   24.56 178.00-120.00   78
  3  ω     35.00 113.00   1.00    7.50    --   24.56 178.00   0.00   78
  4  ω    -20.00  65.00   1.00    7.50    --   24.56 -99.00-150.00   85
  5  ω   -110.00 -55.00   1.00    7.50    --  -23.16 178.00 -60.00   55
  6  ω    -20.00  65.00   1.00    7.50    --   24.56 -99.00 120.00   85
  7  ω     -4.00  97.00   1.00    7.50    --   24.56  57.00 -90.00  101
  8  ω     35.00 113.00   1.00    7.50    --   24.56 178.00  90.00   78
  9  ω     -4.00  97.00   1.00    7.50    --   24.56  57.00 120.00  101
 10  ω      0.00  99.00   1.00    7.50    --   24.56  37.00-120.00   99
 11  ω    -99.00 -74.00   1.00    7.50    --  -23.16 -77.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028646000
_diffrn_orient_matrix_UB_12      0.0146442000
_diffrn_orient_matrix_UB_13      0.0190278000
_diffrn_orient_matrix_UB_21      -0.0193650000
_diffrn_orient_matrix_UB_22      -0.0311106000
_diffrn_orient_matrix_UB_23      0.0060786000
_diffrn_orient_matrix_UB_31      0.0375045000
_diffrn_orient_matrix_UB_32      -0.0171830000
_diffrn_orient_matrix_UB_33      0.0052140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13714
_reflns_number_total             15104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         15104
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+43.6471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A
\\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim F12
\\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim
F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A
\\sim F23 \\sim F23A \\sim F24 \\sim F24A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C107(H10A,H10B), C113(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C111(H111), C112(H112), C117(H117),
 C118(H118), C202(H202), C204(H204), C206(H206), C210(H210), C212(H212),
 C214(H214), C218(H218), C220(H220), C222(H222), C226(H226), C228(H228),
 C230(H230)
5.d Idealised Me refined as rotating group:
 C119(H11C,H11D,H11E), C120(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32668(2) 0.54468(2) 0.33449(2) 0.02005(5) Uani 1 1 d . . . . .
N101 N 0.33148(13) 0.64767(11) 0.37339(6) 0.0239(4) Uani 1 1 d . . . . .
N108 N 0.16524(13) 0.59353(13) 0.35476(7) 0.0305(5) Uani 1 1 d . . . . .
N110 N 0.15804(15) 0.47924(14) 0.34743(8) 0.0369(6) Uani 1 1 d . . . . .
N114 N 0.45581(13) 0.54179(14) 0.40161(6) 0.0294(5) Uani 1 1 d . . . . .
N116 N 0.41003(15) 0.43421(13) 0.39651(7) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.36582(17) 0.47424(15) 0.29493(8) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.3835 0.4237 0.3020 0.036 Uiso 1 1 calc R . . . .
C3 C 0.41905(15) 0.53480(14) 0.30051(7) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.4765 0.5301 0.3121 0.031 Uiso 1 1 calc R . . . .
C4 C 0.39006(18) 0.58709(16) 0.26705(8) 0.0334(6) Uani 1 1 d . . . . .
H4 H 0.4278 0.6258 0.2613 0.040 Uiso 1 1 calc R . . . .
C5 C 0.31136(19) 0.61133(16) 0.27934(8) 0.0336(6) Uani 1 1 d . . . . .
H5 H 0.2930 0.6629 0.2782 0.040 Uiso 1 1 calc R . . . .
C6 C 0.26011(17) 0.55367(16) 0.27386(7) 0.0319(6) Uani 1 1 d . . . . .
H6 H 0.2008 0.5589 0.2678 0.038 Uiso 1 1 calc R . . . .
C7 C 0.30663(19) 0.49167(17) 0.25830(8) 0.0350(6) Uani 1 1 d . . . . .
H7 H 0.2748 0.4504 0.2454 0.042 Uiso 1 1 calc R . . . .
C8 C 0.35918(19) 0.53364(17) 0.23377(8) 0.0362(6) Uani 1 1 d . . . . .
H8A H 0.3281 0.5578 0.2109 0.043 Uiso 1 1 calc R . . . .
H8B H 0.4021 0.5036 0.2256 0.043 Uiso 1 1 calc R . . . .
C102 C 0.26661(17) 0.68703(14) 0.37721(7) 0.0278(5) Uani 1 1 d . . . . .
C103 C 0.2683(2) 0.74443(15) 0.40332(8) 0.0360(6) Uani 1 1 d . . . . .
H103 H 0.2211 0.7709 0.4054 0.043 Uiso 1 1 calc R . . . .
C104 C 0.3393(2) 0.76227(16) 0.42608(9) 0.0411(7) Uani 1 1 d . . . . .
H104 H 0.3423 0.8019 0.4437 0.049 Uiso 1 1 calc R . . . .
C105 C 0.4059(2) 0.72154(16) 0.42285(8) 0.0379(7) Uani 1 1 d . . . . .
H105 H 0.4555 0.7324 0.4384 0.045 Uiso 1 1 calc R . . . .
C106 C 0.39993(16) 0.66441(14) 0.39656(7) 0.0276(5) Uani 1 1 d . . . . .
C107 C 0.19080(18) 0.66795(16) 0.35112(9) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.1479 0.7007 0.3570 0.042 Uiso 1 1 calc R . . . .
H10B H 0.1982 0.6767 0.3238 0.042 Uiso 1 1 calc R . . . .
C109 C 0.21051(15) 0.53479(14) 0.34930(7) 0.0266(5) Uani 1 1 d . . . . .
C111 C 0.08249(19) 0.5031(2) 0.35180(10) 0.0478(8) Uani 1 1 d . . . . .
H111 H 0.0364 0.4738 0.3517 0.057 Uiso 1 1 calc R . . . .
C112 C 0.08659(18) 0.5745(2) 0.35608(9) 0.0439(8) Uani 1 1 d . . . . .
H112 H 0.0441 0.6063 0.3594 0.053 Uiso 1 1 calc R . . . .
C113 C 0.46987(16) 0.61725(17) 0.39234(9) 0.0340(6) Uani 1 1 d . . . . .
H11A H 0.4812 0.6204 0.3653 0.041 Uiso 1 1 calc R . . . .
H11B H 0.5174 0.6352 0.4098 0.041 Uiso 1 1 calc R . . . .
C115 C 0.39766(15) 0.50106(14) 0.38083(7) 0.0247(5) Uani 1 1 d . . . . .
C117 C 0.47439(19) 0.4337(2) 0.42631(9) 0.0422(7) Uani 1 1 d . . . . .
H117 H 0.4944 0.3931 0.4415 0.051 Uiso 1 1 calc R . . . .
C118 C 0.50293(18) 0.5011(2) 0.42965(9) 0.0409(7) Uani 1 1 d . . . . .
H118 H 0.5469 0.5179 0.4477 0.049 Uiso 1 1 calc R . . . .
C119 C 0.1751(2) 0.4054(2) 0.33701(15) 0.0626(11) Uani 1 1 d . . . . .
H11C H 0.2249 0.4043 0.3259 0.094 Uiso 1 1 calc GR . . . .
H11D H 0.1313 0.3872 0.3178 0.094 Uiso 1 1 calc GR . . . .
H11E H 0.1806 0.3748 0.3603 0.094 Uiso 1 1 calc GR . . . .
C120 C 0.3650(3) 0.36963(18) 0.38373(11) 0.0520(9) Uani 1 1 d . . . . .
H12A H 0.3176 0.3669 0.3966 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.3983 0.3267 0.3904 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.3486 0.3716 0.3555 0.078 Uiso 1 1 calc GR . . . .
F1 F 0.58315(10) 0.76774(10) 0.29422(5) 0.0410(4) Uani 1 1 d . U . . .
F2 F 0.54513(9) 0.66503(9) 0.31345(5) 0.0364(4) Uani 1 1 d . U . . .
F3 F 0.57496(10) 0.75049(10) 0.35476(5) 0.0387(4) Uani 1 1 d . U . . .
F4 F 0.8756(3) 0.78851(16) 0.28968(17) 0.0839(18) Uani 0.683(6) 1 d D U P A 1
F4A F 0.9089(6) 0.6592(3) 0.2776(3) 0.076(3) Uani 0.317(6) 1 d D U P A 2
F5 F 0.8602(3) 0.6962(3) 0.25562(9) 0.0738(17) Uani 0.683(6) 1 d D U P A 1
F5A F 0.9306(5) 0.7505(6) 0.3125(2) 0.086(3) Uani 0.317(6) 1 d D U P A 2
F6 F 0.94721(17) 0.6986(3) 0.30549(14) 0.0808(19) Uani 0.683(6) 1 d D U P A 1
F6A F 0.8455(4) 0.7540(6) 0.2623(3) 0.085(3) Uani 0.317(6) 1 d D U P A 2
F7 F 0.57217(15) 0.3220(2) 0.30292(9) 0.1095(13) Uani 1 1 d . U . . .
F8 F 0.53864(11) 0.41341(12) 0.33466(9) 0.0727(8) Uani 1 1 d . U . . .
F9 F 0.57779(12) 0.31861(13) 0.36337(8) 0.0628(7) Uani 1 1 d . U . . .
F10 F 0.8469(2) 0.3459(3) 0.26574(8) 0.0812(16) Uani 0.757(6) 1 d D U P B 1
F10A F 0.9274(6) 0.3188(8) 0.3262(3) 0.094(4) Uani 0.243(6) 1 d D U P B 2
F11 F 0.8767(3) 0.27470(16) 0.31273(15) 0.0880(16) Uani 0.757(6) 1 d D U P B 1
F11A F 0.8984(7) 0.3953(4) 0.2818(4) 0.082(4) Uani 0.243(6) 1 d D U P B 2
F12 F 0.93986(16) 0.3706(2) 0.31180(13) 0.0724(15) Uani 0.757(6) 1 d D U P B 1
F12A F 0.8391(5) 0.2956(6) 0.2791(3) 0.069(3) Uani 0.243(6) 1 d D U P B 2
F13 F 0.67545(17) 0.69526(13) 0.53214(6) 0.0704(7) Uani 1 1 d . U . . .
F14 F 0.57075(14) 0.67267(15) 0.49318(9) 0.0808(9) Uani 1 1 d . U . . .
F15 F 0.66205(17) 0.73663(12) 0.47501(7) 0.0697(7) Uani 1 1 d . U . . .
F16 F 0.72198(19) 0.41474(16) 0.54569(7) 0.0890(10) Uani 1 1 d . U . . .
F17 F 0.7167(2) 0.35644(13) 0.49361(9) 0.0917(11) Uani 1 1 d . U . . .
F18 F 0.61249(14) 0.40183(15) 0.50953(9) 0.0811(9) Uani 1 1 d . U . . .
F19 F 1.1183(4) 0.6799(3) 0.4792(2) 0.079(2) Uani 0.614(14) 1 d D U P C 1
F19A F 1.0045(4) 0.7404(3) 0.4444(5) 0.083(3) Uani 0.386(14) 1 d D U P C 2
F20 F 1.0763(6) 0.7117(4) 0.42202(16) 0.082(2) Uani 0.614(14) 1 d D U P C 1
F20A F 1.0849(9) 0.6949(6) 0.48893(16) 0.083(3) Uani 0.386(14) 1 d D U P C 2
F21 F 1.0085(3) 0.7330(3) 0.4660(3) 0.0686(19) Uani 0.614(14) 1 d D U P C 1
F21A F 1.1102(6) 0.6952(5) 0.4324(4) 0.072(3) Uani 0.386(14) 1 d D U P C 2
F22 F 1.0183(4) 0.3644(2) 0.46860(18) 0.0508(15) Uani 0.571(14) 1 d D U P D 1
F22A F 1.1145(7) 0.4054(7) 0.4291(2) 0.097(4) Uani 0.429(14) 1 d D U P D 2
F23 F 1.0761(6) 0.3824(4) 0.42133(16) 0.080(2) Uani 0.571(14) 1 d D U P D 1
F23A F 1.1098(5) 0.4175(5) 0.48798(16) 0.055(2) Uani 0.429(14) 1 d D U P D 2
F24 F 1.1282(4) 0.4189(3) 0.4772(3) 0.090(3) Uani 0.571(14) 1 d D U P D 1
F24A F 1.0203(5) 0.3575(3) 0.4538(4) 0.092(4) Uani 0.429(14) 1 d D U P D 2
C201 C 0.77795(14) 0.61100(13) 0.36702(6) 0.0196(4) Uani 1 1 d . . . . .
C202 C 0.70123(14) 0.64015(13) 0.35881(7) 0.0202(4) Uani 1 1 d . . . . .
H202 H 0.6613 0.6233 0.3731 0.024 Uiso 1 1 calc R . . . .
C203 C 0.68112(14) 0.69314(13) 0.33034(7) 0.0206(4) Uani 1 1 d . . . . .
C204 C 0.73657(15) 0.71875(13) 0.30846(7) 0.0242(5) Uani 1 1 d . . . . .
H204 H 0.7229 0.7550 0.2892 0.029 Uiso 1 1 calc R . . . .
C205 C 0.81318(14) 0.68990(14) 0.31551(7) 0.0246(5) Uani 1 1 d D . . . .
C206 C 0.83306(14) 0.63739(14) 0.34403(7) 0.0226(4) Uani 1 1 d . . . . .
H206 H 0.8859 0.6187 0.3481 0.027 Uiso 1 1 calc R . . . .
C207 C 0.59661(15) 0.71966(14) 0.32314(8) 0.0264(5) Uani 1 1 d . . . . .
C208 C 0.87410(16) 0.71602(15) 0.29197(8) 0.0338(6) Uani 1 1 d D . . . .
C209 C 0.77600(13) 0.47178(12) 0.37084(7) 0.0195(4) Uani 1 1 d . . . . .
C210 C 0.69809(14) 0.44432(13) 0.36469(7) 0.0218(4) Uani 1 1 d . . . . .
H210 H 0.6595 0.4651 0.3785 0.026 Uiso 1 1 calc R . . . .
C211 C 0.67556(14) 0.38789(13) 0.33916(7) 0.0233(5) Uani 1 1 d . . . . .
C212 C 0.72977(15) 0.35472(13) 0.31896(7) 0.0250(5) Uani 1 1 d . . . . .
H212 H 0.7143 0.3155 0.3018 0.030 Uiso 1 1 calc R . . . .
C213 C 0.80764(14) 0.38063(13) 0.32464(7) 0.0234(5) Uani 1 1 d D . . . .
C214 C 0.82962(14) 0.43819(13) 0.34954(7) 0.0218(4) Uani 1 1 d . . . . .
H214 H 0.8829 0.4555 0.3523 0.026 Uiso 1 1 calc R . . . .
C215 C 0.59102(16) 0.36123(16) 0.33414(9) 0.0344(6) Uani 1 1 d . . . . .
C216 C 0.86740(17) 0.34537(16) 0.30341(8) 0.0377(7) Uani 1 1 d D . . . .
C217 C 0.75092(13) 0.54638(13) 0.43469(6) 0.0205(4) Uani 1 1 d . . . . .
C218 C 0.72333(14) 0.61064(14) 0.44957(7) 0.0230(5) Uani 1 1 d . . . . .
H218 H 0.7309 0.6552 0.4370 0.028 Uiso 1 1 calc R . . . .
C219 C 0.68512(15) 0.61078(15) 0.48228(7) 0.0265(5) Uani 1 1 d . . . . .
C220 C 0.67499(15) 0.54710(16) 0.50223(7) 0.0297(5) Uani 1 1 d . . . . .
H220 H 0.6496 0.5474 0.5248 0.036 Uiso 1 1 calc R . . . .
C221 C 0.70272(15) 0.48332(15) 0.48840(7) 0.0268(5) Uani 1 1 d . . . . .
C222 C 0.73966(14) 0.48299(14) 0.45537(7) 0.0246(5) Uani 1 1 d . . . . .
H222 H 0.7579 0.4382 0.4465 0.030 Uiso 1 1 calc R . . . .
C223 C 0.64984(19) 0.67896(18) 0.49555(9) 0.0379(7) Uani 1 1 d . . . . .
C224 C 0.68905(19) 0.41398(18) 0.50897(9) 0.0382(7) Uani 1 1 d . . . . .
C225 C 0.89441(13) 0.54506(14) 0.41708(6) 0.0211(4) Uani 1 1 d . . . . .
C226 C 0.93416(14) 0.61053(14) 0.42690(7) 0.0240(5) Uani 1 1 d . . . . .
H226 H 0.9065 0.6548 0.4208 0.029 Uiso 1 1 calc R . . . .
C227 C 1.01271(15) 0.61277(15) 0.44518(7) 0.0276(5) Uani 1 1 d D . . . .
C228 C 1.05547(16) 0.54954(16) 0.45450(8) 0.0313(6) Uani 1 1 d . . . . .
H228 H 1.1095 0.5512 0.4667 0.038 Uiso 1 1 calc R . . . .
C229 C 1.01759(15) 0.48417(15) 0.44559(7) 0.0283(5) Uani 1 1 d D . . . .
C230 C 0.93841(14) 0.48205(14) 0.42744(7) 0.0241(5) Uani 1 1 d . . . . .
H230 H 0.9135 0.4363 0.4219 0.029 Uiso 1 1 calc R . . . .
C231 C 1.05295(16) 0.68462(17) 0.45301(8) 0.0363(6) Uani 1 1 d D . . . .
C232 C 1.06276(17) 0.41474(17) 0.45349(8) 0.0403(7) Uani 1 1 d D . . . .
B200 B 0.80006(15) 0.54373(15) 0.39762(7) 0.0192(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N101 2.327(2) . ?
Rh1 C2 2.073(3) . ?
Rh1 C3 2.108(2) . ?
Rh1 C5 2.259(3) . ?
Rh1 C6 2.241(3) . ?
Rh1 C109 2.118(3) . ?
Rh1 C115 2.026(2) . ?
N101 C102 1.342(3) . ?
N101 C106 1.345(3) . ?
N108 C107 1.452(4) . ?
N108 C109 1.358(3) . ?
N108 C112 1.387(4) . ?
N110 C109 1.353(3) . ?
N110 C111 1.385(4) . ?
N110 C119 1.451(5) . ?
N114 C113 1.457(4) . ?
N114 C115 1.358(3) . ?
N114 C118 1.384(4) . ?
N116 C115 1.352(3) . ?
N116 C117 1.386(4) . ?
N116 C120 1.449(4) . ?
C2 C3 1.431(4) . ?
C2 C7 1.531(4) . ?
C3 C4 1.534(4) . ?
C4 C5 1.529(4) . ?
C4 C8 1.550(4) . ?
C5 C6 1.369(4) . ?
C6 C7 1.534(4) . ?
C7 C8 1.533(4) . ?
C102 C103 1.392(4) . ?
C102 C107 1.499(4) . ?
C103 C104 1.378(5) . ?
C104 C105 1.375(5) . ?
C105 C106 1.389(4) . ?
C106 C113 1.496(4) . ?
C111 C112 1.327(5) . ?
C117 C118 1.334(5) . ?
F1 C207 1.334(3) . ?
F2 C207 1.343(3) . ?
F3 C207 1.338(3) . ?
F4 C208 1.341(4) . ?
F4A C208 1.337(5) . ?
F5 C208 1.302(4) . ?
F5A C208 1.275(5) . ?
F6 C208 1.298(4) . ?
F6A C208 1.280(5) . ?
F7 C215 1.303(4) . ?
F8 C215 1.312(4) . ?
F9 C215 1.331(4) . ?
F10 C216 1.303(4) . ?
F10A C216 1.288(6) . ?
F11 C216 1.347(4) . ?
F11A C216 1.344(6) . ?
F12 C216 1.305(4) . ?
F12A C216 1.290(5) . ?
F13 C223 1.315(4) . ?
F14 C223 1.336(4) . ?
F15 C223 1.315(4) . ?
F16 C224 1.314(4) . ?
F17 C224 1.307(4) . ?
F18 C224 1.321(4) . ?
F19 C231 1.326(4) . ?
F19A C231 1.322(5) . ?
F20 C231 1.302(4) . ?
F20A C231 1.298(5) . ?
F21 C231 1.295(4) . ?
F21A C231 1.305(5) . ?
F22 C232 1.352(5) . ?
F22A C232 1.321(5) . ?
F23 C232 1.317(5) . ?
F23A C232 1.336(5) . ?
F24 C232 1.280(4) . ?
F24A C232 1.280(5) . ?
C201 C202 1.397(3) . ?
C201 C206 1.406(3) . ?
C201 B200 1.641(3) . ?
C202 C203 1.396(3) . ?
C203 C204 1.380(3) . ?
C203 C207 1.499(3) . ?
C204 C205 1.391(3) . ?
C205 C206 1.391(3) . ?
C205 C208 1.492(3) . ?
C209 C210 1.401(3) . ?
C209 C214 1.401(3) . ?
C209 B200 1.637(3) . ?
C210 C211 1.384(3) . ?
C211 C212 1.382(4) . ?
C211 C215 1.501(3) . ?
C212 C213 1.390(3) . ?
C213 C214 1.385(3) . ?
C213 C216 1.491(4) . ?
C217 C218 1.402(3) . ?
C217 C222 1.401(3) . ?
C217 B200 1.638(3) . ?
C218 C219 1.391(3) . ?
C219 C220 1.388(4) . ?
C219 C223 1.496(4) . ?
C220 C221 1.381(4) . ?
C221 C222 1.389(3) . ?
C221 C224 1.501(4) . ?
C225 C226 1.400(3) . ?
C225 C230 1.399(3) . ?
C225 B200 1.640(3) . ?
C226 C227 1.387(3) . ?
C227 C228 1.386(4) . ?
C227 C231 1.497(4) . ?
C228 C229 1.380(4) . ?
C229 C230 1.395(3) . ?
C229 C232 1.497(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Rh1 N101 155.66(10) . . ?
C2 Rh1 C3 40.03(10) . . ?
C2 Rh1 C5 77.63(11) . . ?
C2 Rh1 C6 65.73(11) . . ?
C2 Rh1 C109 120.68(11) . . ?
C3 Rh1 N101 115.64(9) . . ?
C3 Rh1 C5 64.62(11) . . ?
C3 Rh1 C6 77.92(10) . . ?
C3 Rh1 C109 157.86(10) . . ?
C5 Rh1 N101 92.15(9) . . ?
C6 Rh1 N101 117.01(9) . . ?
C6 Rh1 C5 35.42(11) . . ?
C109 Rh1 N101 83.17(9) . . ?
C109 Rh1 C5 105.15(11) . . ?
C109 Rh1 C6 83.12(10) . . ?
C115 Rh1 N101 84.17(9) . . ?
C115 Rh1 C2 93.83(10) . . ?
C115 Rh1 C3 90.49(10) . . ?
C115 Rh1 C5 150.35(11) . . ?
C115 Rh1 C6 158.60(11) . . ?
C115 Rh1 C109 103.60(10) . . ?
C102 N101 Rh1 122.88(17) . . ?
C102 N101 C106 117.6(2) . . ?
C106 N101 Rh1 119.12(18) . . ?
C109 N108 C107 124.1(2) . . ?
C109 N108 C112 111.7(3) . . ?
C112 N108 C107 123.0(3) . . ?
C109 N110 C111 111.5(3) . . ?
C109 N110 C119 124.7(3) . . ?
C111 N110 C119 123.3(3) . . ?
C115 N114 C113 122.8(2) . . ?
C115 N114 C118 111.7(3) . . ?
C118 N114 C113 125.3(3) . . ?
C115 N116 C117 111.3(3) . . ?
C115 N116 C120 125.8(2) . . ?
C117 N116 C120 122.9(3) . . ?
C3 C2 Rh1 71.29(15) . . ?
C3 C2 C7 105.6(2) . . ?
C7 C2 Rh1 100.62(18) . . ?
C2 C3 Rh1 68.68(14) . . ?
C2 C3 C4 105.4(2) . . ?
C4 C3 Rh1 100.98(17) . . ?
C3 C4 C8 101.5(2) . . ?
C5 C4 C3 99.5(2) . . ?
C5 C4 C8 100.6(2) . . ?
C4 C5 Rh1 94.86(17) . . ?
C6 C5 Rh1 71.56(16) . . ?
C6 C5 C4 107.2(3) . . ?
C5 C6 Rh1 73.02(15) . . ?
C5 C6 C7 106.2(3) . . ?
C7 C6 Rh1 93.64(16) . . ?
C2 C7 C6 99.8(2) . . ?
C2 C7 C8 101.8(2) . . ?
C8 C7 C6 101.1(2) . . ?
C7 C8 C4 93.8(2) . . ?
N101 C102 C103 122.7(3) . . ?
N101 C102 C107 117.0(2) . . ?
C103 C102 C107 120.3(3) . . ?
C104 C103 C102 119.1(3) . . ?
C105 C104 C103 118.7(3) . . ?
C104 C105 C106 119.3(3) . . ?
N101 C106 C105 122.6(3) . . ?
N101 C106 C113 115.7(2) . . ?
C105 C106 C113 121.7(3) . . ?
N108 C107 C102 114.2(2) . . ?
N108 C109 Rh1 122.10(19) . . ?
N110 C109 Rh1 133.1(2) . . ?
N110 C109 N108 103.3(2) . . ?
C112 C111 N110 107.1(3) . . ?
C111 C112 N108 106.4(3) . . ?
N114 C113 C106 112.1(2) . . ?
N114 C115 Rh1 119.94(19) . . ?
N116 C115 Rh1 136.1(2) . . ?
N116 C115 N114 103.6(2) . . ?
C118 C117 N116 107.1(3) . . ?
C117 C118 N114 106.3(3) . . ?
C202 C201 C206 115.4(2) . . ?
C202 C201 B200 122.6(2) . . ?
C206 C201 B200 121.6(2) . . ?
C203 C202 C201 122.3(2) . . ?
C202 C203 C207 118.1(2) . . ?
C204 C203 C202 121.1(2) . . ?
C204 C203 C207 120.7(2) . . ?
C203 C204 C205 117.9(2) . . ?
C204 C205 C208 119.1(2) . . ?
C206 C205 C204 120.8(2) . . ?
C206 C205 C208 120.2(2) . . ?
C205 C206 C201 122.4(2) . . ?
F1 C207 F2 106.3(2) . . ?
F1 C207 F3 107.4(2) . . ?
F1 C207 C203 113.1(2) . . ?
F2 C207 C203 111.4(2) . . ?
F3 C207 F2 106.0(2) . . ?
F3 C207 C203 112.1(2) . . ?
F4 C208 C205 112.1(3) . . ?
F4A C208 C205 109.4(3) . . ?
F5 C208 F4 103.0(3) . . ?
F5 C208 C205 113.7(2) . . ?
F5A C208 F4A 105.3(5) . . ?
F5A C208 F6A 109.8(5) . . ?
F5A C208 C205 112.3(4) . . ?
F6 C208 F4 104.1(3) . . ?
F6 C208 F5 107.7(3) . . ?
F6 C208 C205 115.1(2) . . ?
F6A C208 F4A 105.2(5) . . ?
F6A C208 C205 114.2(4) . . ?
C210 C209 C214 115.6(2) . . ?
C210 C209 B200 121.9(2) . . ?
C214 C209 B200 122.2(2) . . ?
C211 C210 C209 122.2(2) . . ?
C210 C211 C215 119.2(2) . . ?
C212 C211 C210 121.3(2) . . ?
C212 C211 C215 119.5(2) . . ?
C211 C212 C213 117.8(2) . . ?
C212 C213 C216 118.8(2) . . ?
C214 C213 C212 120.8(2) . . ?
C214 C213 C216 120.4(2) . . ?
C213 C214 C209 122.3(2) . . ?
F7 C215 F8 109.8(3) . . ?
F7 C215 F9 105.0(3) . . ?
F7 C215 C211 112.9(3) . . ?
F8 C215 F9 103.3(3) . . ?
F8 C215 C211 113.2(2) . . ?
F9 C215 C211 111.9(2) . . ?
F10 C216 F11 104.6(3) . . ?
F10 C216 F12 108.7(3) . . ?
F10 C216 C213 113.4(3) . . ?
F10A C216 F11A 105.4(5) . . ?
F10A C216 F12A 108.2(5) . . ?
F10A C216 C213 113.2(4) . . ?
F11 C216 C213 111.5(3) . . ?
F11A C216 C213 109.3(4) . . ?
F12 C216 F11 102.7(3) . . ?
F12 C216 C213 114.9(2) . . ?
F12A C216 F11A 105.2(5) . . ?
F12A C216 C213 114.9(4) . . ?
C218 C217 B200 123.6(2) . . ?
C222 C217 C218 116.0(2) . . ?
C222 C217 B200 120.3(2) . . ?
C219 C218 C217 121.7(2) . . ?
C218 C219 C223 120.7(3) . . ?
C220 C219 C218 121.0(2) . . ?
C220 C219 C223 118.2(2) . . ?
C221 C220 C219 118.3(2) . . ?
C220 C221 C222 120.8(2) . . ?
C220 C221 C224 118.4(2) . . ?
C222 C221 C224 120.8(3) . . ?
C221 C222 C217 122.3(2) . . ?
F13 C223 F14 105.1(3) . . ?
F13 C223 F15 106.5(3) . . ?
F13 C223 C219 113.7(3) . . ?
F14 C223 C219 110.6(3) . . ?
F15 C223 F14 106.0(3) . . ?
F15 C223 C219 114.2(2) . . ?
F16 C224 F18 105.2(3) . . ?
F16 C224 C221 112.3(3) . . ?
F17 C224 F16 106.2(3) . . ?
F17 C224 F18 106.4(3) . . ?
F17 C224 C221 114.0(2) . . ?
F18 C224 C221 112.0(2) . . ?
C226 C225 B200 121.1(2) . . ?
C230 C225 C226 115.9(2) . . ?
C230 C225 B200 122.9(2) . . ?
C227 C226 C225 122.1(2) . . ?
C226 C227 C231 119.3(2) . . ?
C228 C227 C226 120.9(2) . . ?
C228 C227 C231 119.7(2) . . ?
C229 C228 C227 118.3(2) . . ?
C228 C229 C230 120.6(2) . . ?
C228 C229 C232 120.0(2) . . ?
C230 C229 C232 119.3(2) . . ?
C229 C230 C225 122.2(2) . . ?
F19 C231 C227 112.1(3) . . ?
F19A C231 C227 113.4(4) . . ?
F20 C231 F19 105.4(4) . . ?
F20 C231 C227 112.2(3) . . ?
F20A C231 F19A 105.0(4) . . ?
F20A C231 F21A 105.7(5) . . ?
F20A C231 C227 114.6(4) . . ?
F21 C231 F19 106.0(3) . . ?
F21 C231 F20 106.9(4) . . ?
F21 C231 C227 113.7(3) . . ?
F21A C231 F19A 104.4(5) . . ?
F21A C231 C227 112.9(4) . . ?
F22 C232 C229 111.1(3) . . ?
F22A C232 F23A 102.5(5) . . ?
F22A C232 C229 111.5(4) . . ?
F23 C232 F22 101.3(4) . . ?
F23 C232 C229 112.4(3) . . ?
F23A C232 C229 110.5(4) . . ?
F24 C232 F22 105.8(4) . . ?
F24 C232 F23 109.3(4) . . ?
F24 C232 C229 115.9(4) . . ?
F24A C232 F22A 109.0(5) . . ?
F24A C232 F23A 106.6(5) . . ?
F24A C232 C229 115.8(4) . . ?
C209 B200 C201 103.44(17) . . ?
C209 B200 C217 111.02(19) . . ?
C209 B200 C225 112.96(19) . . ?
C217 B200 C201 113.19(19) . . ?
C217 B200 C225 104.83(18) . . ?
C225 B200 C201 111.65(19) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.083 0.750 7.3 0.0 ?
2 0.000 0.477 0.750 42.0 10.5 ?
3 0.000 0.523 0.250 42.0 10.5 ?
4 0.000 0.917 0.250 7.3 0.0 ?
5 0.214 0.280 0.404 8.5 0.2 ?
6 0.214 0.720 0.904 8.5 0.2 ?
7 0.286 0.220 0.596 8.5 0.2 ?
8 0.286 0.780 0.096 8.5 0.2 ?
9 0.500 0.023 0.250 42.0 10.5 ?
10 0.500 -0.023 0.750 42.0 10.5 ?
11 0.500 0.417 0.250 7.3 0.0 ?
12 0.500 0.583 0.750 7.3 0.0 ?
13 0.714 0.220 0.904 8.5 0.2 ?
14 0.714 0.780 0.404 8.5 0.2 ?
15 0.786 0.280 0.096 8.5 0.2 ?
16 0.786 0.720 0.596 8.5 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0457abc18s
_database_code_depnum_ccdc_archive 'CCDC 1970207'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(Ph2C6H4O)][BArF4].0.5DFB (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0457abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         37 Note
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0457abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        42% Note
PROBLEM: Main Residue  Disorder ..............(Resd  2  )        37% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C33 H31 N5 O Rh, 0.5(C6 H4 F2), C32 H12 B F24'
_chemical_formula_sum            'C68 H45 B F25 N5 O Rh'
_chemical_formula_weight         1536.81
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.01044(8)
_cell_length_b                   20.05043(13)
_cell_length_c                   26.99316(16)
_cell_angle_alpha                90.7652(5)
_cell_angle_beta                 97.9088(5)
_cell_angle_gamma                106.6364(5)
_cell_volume                     6672.31(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    133202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4890
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 15 0.1056
-1 -11 4 0.1011
-3 -5 -12 0.0770
2 11 -2 0.0808
-6 5 13 0.0256
-6 4 -11 0.1304
2 -3 -17 0.1078
6 -5 -12 0.1122
6 1 -12 0.0949
-6 -1 13 0.0510
5 -1 12 0.1120
4 -12 -7 0.0887

_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-F2C6H4-hexane at 293 K'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.138
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.7848 -0.4277 15.4641 -0.0432 -0.0313 0.9986
-1.4807 -11.4393 4.3044 0.6972 0.7108 0.0926
-3.2003 -4.5693 -12.3375 0.3421 0.3371 -0.8771
1.8354 11.3477 -2.2946 -0.7006 -0.7126 0.0366
-6.3125 5.3766 12.5351 0.6650 -0.6487 0.3701
-5.9080 3.8015 -10.6760 0.3208 -0.3264 -0.8891
2.1061 -2.5042 -17.1168 -0.3960 0.3784 -0.8367
6.3542 -5.4023 -12.4409 -0.6670 0.6507 -0.3628
6.4621 0.6343 -12.1644 -0.9215 0.2353 -0.3089
-5.9059 -0.7307 13.4301 0.8847 -0.2249 0.4083
5.3614 -0.8889 11.5856 -0.3661 0.1032 0.9248
3.9324 -11.7145 -6.8979 -0.0576 0.9724 -0.2261

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            208069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.50    --  -41.82 -37.00   0.00   99
  2  ω   -114.00 -14.00   1.00    1.50    --  -41.82 -57.00 120.00  100
  3  ω    -74.00  34.00   1.00    1.50    --  -41.82  77.00-120.00  108
  4  ω      1.00  83.00   1.00    1.50    --   41.82 -99.00   0.00   82
  5  ω      9.00 118.00   1.00    1.50    --   41.82  77.00 120.00  109
  6  ω     34.00 118.00   1.00    6.00    --  107.00-125.00-150.00   84
  7  ω     78.00 178.00   1.00    6.00    --  107.00  61.00  30.00  100
  8  ω     78.00 178.00   1.00    6.00    --  107.00  61.00-150.00  100
  9  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 -30.00  100
 10  ω     34.00 118.00   1.00    6.00    --  107.00-125.00 120.00   84
 11  ω     34.00 118.00   1.00    6.00    --  107.00-125.00 -30.00   84
 12  ω     78.00 178.00   1.00    6.00    --  107.00  61.00   0.00  100
 13  ω     34.00 118.00   1.00    6.00    --  107.00-125.00-180.00   84
 14  ω     81.00 178.00   1.00    6.00    --  107.00  45.00 -90.00   97
 15  ω     34.00 118.00   1.00    6.00    --  107.00-125.00 150.00   84
 16  ω     34.00 118.00   1.00    6.00    --  107.00-125.00-120.00   84
 17  ω     81.00 178.00   1.00    6.00    --  107.00  45.00 -60.00   97
 18  ω     34.00 118.00   1.00    6.00    --  107.00-125.00  30.00   84
 19  ω     24.00 110.00   1.00    6.00    --  107.00 -94.00  30.00   86
 20  ω     34.00 118.00   1.00    6.00    --  107.00-125.00 -60.00   84
 21  ω     31.00 140.00   1.00    6.00    --  107.00 -77.00 -60.00  109
 22  ω     31.00 140.00   1.00    6.00    --  107.00 -77.00-150.00  109
 23  ω     34.00 133.00   1.00    6.00    --  107.00 -45.00  60.00   99
 24  ω     94.00 178.00   1.00    6.00    --  107.00 125.00  90.00   84
 25  ω     94.00 178.00   1.00    6.00    --  107.00 125.00   0.00   84
 26  ω     34.00 133.00   1.00    6.00    --  107.00 -45.00   0.00   99
 27  ω   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00 -90.00  109
 28  ω   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00-150.00  109
 29  ω   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00   0.00  109
 30  ω   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00  90.00  109
 31  ω      1.00  83.00   1.00    1.50    --   41.82 -99.00  60.00   82
 32  ω    -33.00  66.00   1.00    1.50    --   41.82 -37.00  60.00   99
 33  ω     81.00 178.00   1.00    6.00    --  107.00  45.00 120.00   97
 34  ω     78.00 178.00   1.00    6.00    --  107.00  61.00  90.00  100
 35  ω     74.00 178.00   1.00    6.00    --  107.00  77.00-150.00  104
 36  ω     74.00 178.00   1.00    6.00    --  107.00  77.00-180.00  104
 37  ω     78.00 178.00   1.00    6.00    --  107.00  61.00-180.00  100
 38  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 -60.00  100
 39  ω     74.00 178.00   1.00    6.00    --  107.00  77.00  30.00  104
 40  ω     74.00 178.00   1.00    6.00    --  107.00  77.00  90.00  104
 41  ω     74.00 178.00   1.00    6.00    --  107.00  77.00 120.00  104
 42  ω     74.00 178.00   1.00    6.00    --  107.00  77.00 -60.00  104
 43  ω     74.00 178.00   1.00    6.00    --  107.00  77.00 -30.00  104
 44  ω     74.00 178.00   1.00    6.00    --  107.00  77.00  60.00  104
 45  ω     74.00 178.00   1.00    6.00    --  107.00  77.00   0.00  104
 46  ω     78.00 178.00   1.00    6.00    --  107.00  61.00-120.00  100
 47  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 120.00  100
 48  ω     78.00 178.00   1.00    6.00    --  107.00  61.00  60.00  100
 49  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 -90.00  100
 50  ω     74.00 178.00   1.00    6.00    --  107.00  77.00 150.00  104
 51  ω   -116.00 -38.00   1.00    1.50    --  -41.82 -37.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1090197000
_diffrn_orient_matrix_UB_12      -0.0409292000
_diffrn_orient_matrix_UB_13      0.0157064000
_diffrn_orient_matrix_UB_21      0.0267234000
_diffrn_orient_matrix_UB_22      -0.0688896000
_diffrn_orient_matrix_UB_23      -0.0087428000
_diffrn_orient_matrix_UB_31      0.0548951000
_diffrn_orient_matrix_UB_32      0.0054374000
_diffrn_orient_matrix_UB_33      0.0548386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24149
_reflns_number_total             25285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2237
_refine_ls_number_reflns         25285
_refine_ls_number_restraints     1785
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+6.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C408-F404 \\sim C408-F405 \\sim C408-F406 \\sim C408-F504 \\sim C408-F505
\\sim C408-F506
 with sigma of 0.01
 F404-F405 \\sim F405-F406 \\sim F406-F404 \\sim F504-F505 \\sim F505-F506
\\sim F506-F504
 with sigma of 0.01
 C405-F404 \\sim C405-F405 \\sim C405-F406 \\sim C405-F504 \\sim C405-F505
\\sim C405-F506
 with sigma of 0.01
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
 C424-F416 \\sim C424-F417 \\sim C424-F418 \\sim C424-F516 \\sim C424-F517
\\sim C424-F518
 with sigma of 0.01
 F416-F417 \\sim F417-F418 \\sim F418-F416 \\sim F516-F517 \\sim F517-F518
\\sim F518-F516
 with sigma of 0.01
 C421-F416 \\sim C421-F417 \\sim C421-F418 \\sim C421-F516 \\sim C421-F517
\\sim C421-F518
 with sigma of 0.01
 C431-F419 \\sim C431-F420 \\sim C431-F421 \\sim C431-F519 \\sim C431-F520
\\sim C431-F521
 with sigma of 0.01
 F419-F420 \\sim F420-F421 \\sim F421-F419 \\sim F519-F520 \\sim F520-F521
\\sim F521-F519
 with sigma of 0.01
 C427-F419 \\sim C427-F420 \\sim C427-F421 \\sim C427-F519 \\sim C427-F520
\\sim C427-F521
 with sigma of 0.01
 C432-F422 \\sim C432-F423 \\sim C432-F424 \\sim C432-F522 \\sim C432-F523
\\sim C432-F524
 with sigma of 0.01
 F422-F423 \\sim F423-F424 \\sim F424-F422 \\sim F522-F523 \\sim F523-F524
\\sim F524-F522
 with sigma of 0.01
 C429-F422 \\sim C429-F423 \\sim C429-F424 \\sim C429-F522 \\sim C429-F523
\\sim C429-F524
 with sigma of 0.01
 C607-F601 \\sim C607-F602 \\sim C607-F603 \\sim C607-F701 \\sim C607-F702
\\sim C607-F703
 with sigma of 0.01
 F601-F602 \\sim F602-F603 \\sim F603-F601 \\sim F701-F702 \\sim F702-F703
\\sim F703-F701
 with sigma of 0.01
 C603-F601 \\sim C603-F602 \\sim C603-F603 \\sim C603-F701 \\sim C603-F702
\\sim C603-F703
 with sigma of 0.01
 C608-F604 \\sim C608-F605 \\sim C608-F606 \\sim C608-F704 \\sim C608-F705
\\sim C608-F706
 with sigma of 0.01
 F604-F605 \\sim F605-F606 \\sim F606-F604 \\sim F704-F705 \\sim F705-F706
\\sim F706-F704
 with sigma of 0.01
 C605-F604 \\sim C605-F605 \\sim C605-F606 \\sim C605-F704 \\sim C605-F705
\\sim C605-F706
 with sigma of 0.01
 C616-F610 \\sim C616-F611 \\sim C616-F612 \\sim C616-F710 \\sim C616-F711
\\sim C616-F712
 with sigma of 0.01
 F610-F611 \\sim F611-F612 \\sim F612-F610 \\sim F710-F711 \\sim F711-F712
\\sim F712-F710
 with sigma of 0.01
 C613-F610 \\sim C613-F611 \\sim C613-F612 \\sim C613-F710 \\sim C613-F711
\\sim C613-F712
 with sigma of 0.01
 C623-F613 \\sim C623-F614 \\sim C623-F615 \\sim C623-F713 \\sim C623-F714
\\sim C623-F715
 with sigma of 0.01
 F613-F614 \\sim F614-F615 \\sim F615-F613 \\sim F713-F714 \\sim F714-F715
\\sim F715-F713
 with sigma of 0.01
 C619-F613 \\sim C619-F614 \\sim C619-F615 \\sim C619-F713 \\sim C619-F714
\\sim C619-F715
 with sigma of 0.01
 C624-F616 \\sim C624-F617 \\sim C624-F618 \\sim C624-F716 \\sim C624-F717
\\sim C624-F718
 with sigma of 0.01
 F616-F617 \\sim F617-F618 \\sim F618-F616 \\sim F716-F717 \\sim F717-F718
\\sim F718-F716
 with sigma of 0.01
 C621-F616 \\sim C621-F617 \\sim C621-F618 \\sim C621-F716 \\sim C621-F717
\\sim C621-F718
 with sigma of 0.01
 C631-F619 \\sim C631-F620 \\sim C631-F621 \\sim C631-F719 \\sim C631-F720
\\sim C631-F721
 with sigma of 0.01
 F619-F620 \\sim F620-F621 \\sim F621-F619 \\sim F719-F720 \\sim F720-F721
\\sim F721-F719
 with sigma of 0.01
 C627-F619 \\sim C627-F620 \\sim C627-F621 \\sim C627-F719 \\sim C627-F720
\\sim C627-F721
 with sigma of 0.01
 C632-F622 \\sim C632-F623 \\sim C632-F624 \\sim C632-F722 \\sim C632-F723
\\sim C632-F724
 with sigma of 0.01
 F622-F623 \\sim F623-F624 \\sim F624-F622 \\sim F722-F723 \\sim F723-F724
\\sim F724-F722
 with sigma of 0.01
 C629-F622 \\sim C629-F623 \\sim C629-F624 \\sim C629-F722 \\sim C629-F723
\\sim C629-F724
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F96 \\sim F97 \\sim F401 \\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406
\\sim F407 \\sim F408 \\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F413
\\sim F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418 \\sim F419 \\sim F420
\\sim F421 \\sim F422 \\sim F423 \\sim F424 \\sim F501 \\sim F502 \\sim F503
\\sim F504 \\sim F505 \\sim F506 \\sim F507 \\sim F508 \\sim F509 \\sim F510
\\sim F511 \\sim F512 \\sim F513 \\sim F514 \\sim F515 \\sim F516 \\sim F517
\\sim F518 \\sim F519 \\sim F520 \\sim F521 \\sim F522 \\sim F523 \\sim F524
\\sim F601 \\sim F602 \\sim F603 \\sim F604 \\sim F605 \\sim F606 \\sim F607
\\sim F608 \\sim F609 \\sim F610 \\sim F611 \\sim F612 \\sim F613 \\sim F614
\\sim F615 \\sim F616 \\sim F617 \\sim F618 \\sim F619 \\sim F620 \\sim F621
\\sim F622 \\sim F623 \\sim F624 \\sim F701 \\sim F702 \\sim F703 \\sim F704
\\sim F705 \\sim F706 \\sim F710 \\sim F711 \\sim F712 \\sim F713 \\sim F714
\\sim F715 \\sim F716 \\sim F717 \\sim F718 \\sim F719 \\sim F720 \\sim F721
\\sim F722 \\sim F723 \\sim F724: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F96) \\sim Ueq, Uanis(F97) \\sim Ueq, Uanis(F401) \\sim Ueq, Uanis(F402)
\\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq, Uanis(F405) \\sim Ueq,
Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq, Uanis(F408) \\sim Ueq,
Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq, Uanis(F411) \\sim Ueq,
Uanis(F412) \\sim Ueq, Uanis(F413) \\sim Ueq, Uanis(F414) \\sim Ueq,
Uanis(F415) \\sim Ueq, Uanis(F416) \\sim Ueq, Uanis(F417) \\sim Ueq,
Uanis(F418) \\sim Ueq, Uanis(F419) \\sim Ueq, Uanis(F420) \\sim Ueq,
Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq, Uanis(F423) \\sim Ueq,
Uanis(F424) \\sim Ueq, Uanis(F501) \\sim Ueq, Uanis(F502) \\sim Ueq,
Uanis(F503) \\sim Ueq, Uanis(F504) \\sim Ueq, Uanis(F505) \\sim Ueq,
Uanis(F506) \\sim Ueq, Uanis(F507) \\sim Ueq, Uanis(F508) \\sim Ueq,
Uanis(F509) \\sim Ueq, Uanis(F510) \\sim Ueq, Uanis(F511) \\sim Ueq,
Uanis(F512) \\sim Ueq, Uanis(F513) \\sim Ueq, Uanis(F514) \\sim Ueq,
Uanis(F515) \\sim Ueq, Uanis(F516) \\sim Ueq, Uanis(F517) \\sim Ueq,
Uanis(F518) \\sim Ueq, Uanis(F519) \\sim Ueq, Uanis(F520) \\sim Ueq,
Uanis(F521) \\sim Ueq, Uanis(F522) \\sim Ueq, Uanis(F523) \\sim Ueq,
Uanis(F524) \\sim Ueq, Uanis(F601) \\sim Ueq, Uanis(F602) \\sim Ueq,
Uanis(F603) \\sim Ueq, Uanis(F604) \\sim Ueq, Uanis(F605) \\sim Ueq,
Uanis(F606) \\sim Ueq, Uanis(F607) \\sim Ueq, Uanis(F608) \\sim Ueq,
Uanis(F609) \\sim Ueq, Uanis(F610) \\sim Ueq, Uanis(F611) \\sim Ueq,
Uanis(F612) \\sim Ueq, Uanis(F613) \\sim Ueq, Uanis(F614) \\sim Ueq,
Uanis(F615) \\sim Ueq, Uanis(F616) \\sim Ueq, Uanis(F617) \\sim Ueq,
Uanis(F618) \\sim Ueq, Uanis(F619) \\sim Ueq, Uanis(F620) \\sim Ueq,
Uanis(F621) \\sim Ueq, Uanis(F622) \\sim Ueq, Uanis(F623) \\sim Ueq,
Uanis(F624) \\sim Ueq, Uanis(F701) \\sim Ueq, Uanis(F702) \\sim Ueq,
Uanis(F703) \\sim Ueq, Uanis(F704) \\sim Ueq, Uanis(F705) \\sim Ueq,
Uanis(F706) \\sim Ueq, Uanis(F710) \\sim Ueq, Uanis(F711) \\sim Ueq,
Uanis(F712) \\sim Ueq, Uanis(F713) \\sim Ueq, Uanis(F714) \\sim Ueq,
Uanis(F715) \\sim Ueq, Uanis(F716) \\sim Ueq, Uanis(F717) \\sim Ueq,
Uanis(F718) \\sim Ueq, Uanis(F719) \\sim Ueq, Uanis(F720) \\sim Ueq,
Uanis(F721) \\sim Ueq, Uanis(F722) \\sim Ueq, Uanis(F723) \\sim Ueq,
Uanis(F724) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F504)=Sof(F505)=Sof(F506)=1-FVAR(1)
 Sof(F404)=Sof(F405)=Sof(F406)=FVAR(1)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(2)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(2)
 Sof(F510)=Sof(F511)=Sof(F512)=1-FVAR(3)
 Sof(F410)=Sof(F411)=Sof(F412)=FVAR(3)
 Sof(F513)=Sof(F514)=Sof(F515)=1-FVAR(4)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(4)
 Sof(F516)=Sof(F517)=Sof(F518)=1-FVAR(5)
 Sof(F416)=Sof(F417)=Sof(F418)=FVAR(5)
 Sof(F719)=Sof(F720)=Sof(F721)=1-FVAR(6)
 Sof(F619)=Sof(F620)=Sof(F621)=FVAR(6)
 Sof(F722)=Sof(F723)=Sof(F724)=1-FVAR(7)
 Sof(F622)=Sof(F623)=Sof(F624)=FVAR(7)
 Sof(F710)=Sof(F711)=Sof(F712)=1-FVAR(8)
 Sof(F610)=Sof(F611)=Sof(F612)=FVAR(8)
 Sof(F701)=Sof(F702)=Sof(F703)=1-FVAR(9)
 Sof(F601)=Sof(F602)=Sof(F603)=FVAR(9)
 Fixed Sof: F401(0.5) F402(0.5) F403(0.5) F419(0.5) F420(0.5) F421(0.5)
 F422(0.5) F423(0.5) F424(0.5) F501(0.5) F502(0.5) F503(0.5) F519(0.5)
 F520(0.5) F521(0.5) F522(0.5) F523(0.5) F524(0.5) F604(0.5) F605(0.5)
 F606(0.5) F613(0.5) F614(0.5) F615(0.5) F616(0.5) F617(0.5) F618(0.5)
 F704(0.5) F705(0.5) F706(0.5) F713(0.5) F714(0.5) F715(0.5) F716(0.5)
 F717(0.5) F718(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C107(H10A,H10B), C113(H11A,H11B), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB), C207(H20B,H20C), C213(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C103(H103), C104(H104), C105(H105), C111(H111),
 C112(H112), C117(H117), C118(H118), C10A(H10C), C11A(H11F), C12A(H12D),
 C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A), C203(H203), C204(H204), C205(H205), C211(H211), C212(H212),
 C217(H217), C218(H218), C92(H92), C93(H93), C94(H94), C95(H95), C402(H402),
 C404(H404), C406(H406), C410(H410), C412(H412), C414(H414), C418(H418),
 C420(H420), C422(H422), C426(H426), C428(H428), C430(H430), C602(H602),
 C604(H604), C606(H606), C610(H610), C612(H612), C614(H614), C618(H618),
 C620(H620), C622(H622), C626(H626), C628(H628), C630(H630)
5.c Idealised Me refined as rotating group:
 C119(H11C,H11D,H11E), C120(H12A,H12B,H12C), C219(H21C,H21D,H21E), C220(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.02469(2) 0.21244(2) 0.25590(2) 0.02517(4) Uani 1 1 d . . . . .
O5 O 0.20767(15) 0.16743(10) 0.11670(7) 0.0530(5) Uani 1 1 d . . . . .
N101 N -0.00943(15) 0.29176(9) 0.30548(7) 0.0331(4) Uani 1 1 d . . . . .
N108 N 0.15480(16) 0.23220(10) 0.35634(7) 0.0381(4) Uani 1 1 d . . . . .
N110 N 0.26411(16) 0.22457(11) 0.30631(8) 0.0428(5) Uani 1 1 d . . . . .
N114 N -0.13156(15) 0.28273(10) 0.20351(7) 0.0342(4) Uani 1 1 d . . . . .
N116 N -0.18229(14) 0.17781(10) 0.17258(7) 0.0346(4) Uani 1 1 d . . . . .
C2 C 0.04010(17) 0.13024(11) 0.21603(8) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.08591(17) 0.14921(11) 0.17434(8) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.1217(2) 0.11362(14) 0.13316(10) 0.0456(6) Uani 1 1 d . . . . .
H4A H 0.1484 0.0747 0.1460 0.055 Uiso 1 1 calc R . . . .
H4B H 0.0613 0.0953 0.1054 0.055 Uiso 1 1 calc R . . . .
C6 C 0.1888(2) 0.23357(14) 0.12553(9) 0.0447(6) Uani 1 1 d . . . . .
H6A H 0.1460 0.2460 0.0957 0.054 Uiso 1 1 calc R . . . .
H6B H 0.2582 0.2710 0.1339 0.054 Uiso 1 1 calc R . . . .
C7 C 0.12627(17) 0.22280(12) 0.16934(8) 0.0335(4) Uani 1 1 d . . . . .
C8 C 0.11577(16) 0.26532(11) 0.20607(8) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.00092(17) 0.05819(11) 0.23093(8) 0.0333(4) Uani 1 1 d . . . . .
C10 C -0.0386(2) 0.00154(12) 0.19508(10) 0.0412(5) Uani 1 1 d . . . . .
H10 H -0.0341 0.0097 0.1607 0.049 Uiso 1 1 calc R . . . .
C11 C -0.0836(2) -0.06549(12) 0.20883(11) 0.0475(6) Uani 1 1 d . . . . .
H11 H -0.1108 -0.1026 0.1839 0.057 Uiso 1 1 calc R . . . .
C12 C -0.0893(2) -0.07886(13) 0.25855(12) 0.0498(6) Uani 1 1 d . . . . .
H12 H -0.1212 -0.1249 0.2678 0.060 Uiso 1 1 calc R . . . .
C13 C -0.0481(2) -0.02476(14) 0.29474(11) 0.0486(6) Uani 1 1 d . . . . .
H13 H -0.0497 -0.0339 0.3291 0.058 Uiso 1 1 calc R . . . .
C14 C -0.00437(19) 0.04298(12) 0.28096(9) 0.0398(5) Uani 1 1 d . . . . .
H14 H 0.0225 0.0797 0.3062 0.048 Uiso 1 1 calc R . . . .
C15 C 0.16122(18) 0.34140(12) 0.21000(9) 0.0381(5) Uani 1 1 d . . . . .
C16 C 0.2074(2) 0.37850(14) 0.25574(11) 0.0549(7) Uani 1 1 d . . . . .
H16 H 0.2110 0.3543 0.2857 0.066 Uiso 1 1 calc R . . . .
C17 C 0.2479(4) 0.45031(17) 0.25741(13) 0.0839(12) Uani 1 1 d . . . . .
H17 H 0.2792 0.4752 0.2886 0.101 Uiso 1 1 calc R . . . .
C18 C 0.2433(4) 0.48624(16) 0.21423(15) 0.0895(13) Uani 1 1 d . . . . .
H18 H 0.2712 0.5356 0.2158 0.107 Uiso 1 1 calc R . . . .
C19 C 0.1984(3) 0.45053(15) 0.16899(12) 0.0682(9) Uani 1 1 d . . . . .
H19 H 0.1956 0.4751 0.1392 0.082 Uiso 1 1 calc R . . . .
C20 C 0.1573(2) 0.37869(13) 0.16683(10) 0.0466(6) Uani 1 1 d . . . . .
H20 H 0.1258 0.3543 0.1355 0.056 Uiso 1 1 calc R . . . .
C102 C 0.0098(2) 0.28801(12) 0.35581(9) 0.0394(5) Uani 1 1 d . . . . .
C103 C -0.0124(2) 0.33318(16) 0.38892(10) 0.0536(7) Uani 1 1 d . . . . .
H103 H 0.0039 0.3296 0.4240 0.064 Uiso 1 1 calc R . . . .
C104 C -0.0582(3) 0.38312(18) 0.37083(12) 0.0696(9) Uani 1 1 d . . . . .
H104 H -0.0743 0.4146 0.3931 0.083 Uiso 1 1 calc R . . . .
C105 C -0.0806(3) 0.38696(16) 0.31971(12) 0.0622(8) Uani 1 1 d . . . . .
H105 H -0.1132 0.4209 0.3062 0.075 Uiso 1 1 calc R . . . .
C106 C -0.0550(2) 0.34068(12) 0.28806(9) 0.0408(5) Uani 1 1 d . . . . .
C107 C 0.0543(2) 0.23071(13) 0.37480(9) 0.0438(5) Uani 1 1 d . . . . .
H10A H 0.0675 0.2348 0.4119 0.053 Uiso 1 1 calc R . . . .
H10B H -0.0002 0.1853 0.3644 0.053 Uiso 1 1 calc R . . . .
C109 C 0.15828(17) 0.21797(11) 0.30762(8) 0.0327(4) Uani 1 1 d . . . . .
C111 C 0.3247(2) 0.24444(15) 0.35323(11) 0.0545(7) Uani 1 1 d . . . . .
H111 H 0.4008 0.2529 0.3615 0.065 Uiso 1 1 calc R . . . .
C112 C 0.2564(2) 0.24951(14) 0.38453(10) 0.0520(7) Uani 1 1 d . . . . .
H112 H 0.2741 0.2625 0.4193 0.062 Uiso 1 1 calc R . . . .
C113 C -0.0748(2) 0.34763(12) 0.23257(9) 0.0421(5) Uani 1 1 d . . . . .
H11A H -0.1175 0.3811 0.2258 0.051 Uiso 1 1 calc R . . . .
H11B H -0.0040 0.3676 0.2208 0.051 Uiso 1 1 calc R . . . .
C115 C -0.10763(16) 0.22098(11) 0.20749(8) 0.0293(4) Uani 1 1 d . . . . .
C117 C -0.24910(19) 0.21229(15) 0.14702(9) 0.0450(6) Uani 1 1 d . . . . .
H117 H -0.3069 0.1929 0.1206 0.054 Uiso 1 1 calc R . . . .
C118 C -0.2179(2) 0.27745(15) 0.16612(9) 0.0434(6) Uani 1 1 d . . . . .
H118 H -0.2489 0.3135 0.1560 0.052 Uiso 1 1 calc R . . . .
C119 C 0.3128(2) 0.2143(2) 0.26242(12) 0.0663(9) Uani 1 1 d . . . . .
H11C H 0.3337 0.2583 0.2458 0.099 Uiso 1 1 calc GR . . . .
H11D H 0.2602 0.1788 0.2392 0.099 Uiso 1 1 calc GR . . . .
H11E H 0.3772 0.1990 0.2728 0.099 Uiso 1 1 calc GR . . . .
C120 C -0.1970(2) 0.10371(13) 0.16321(10) 0.0472(6) Uani 1 1 d . . . . .
H12A H -0.1877 0.0820 0.1952 0.071 Uiso 1 1 calc GR . . . .
H12B H -0.1431 0.0976 0.1429 0.071 Uiso 1 1 calc GR . . . .
H12C H -0.2701 0.0816 0.1453 0.071 Uiso 1 1 calc GR . . . .
Rh1A Rh -0.00821(2) 0.75139(2) 0.23634(2) 0.02424(4) Uani 1 1 d . . . . .
O5A O -0.13244(19) 0.49698(9) 0.24413(8) 0.0595(5) Uani 1 1 d . . . . .
N201 N 0.08433(14) 0.83630(9) 0.19446(7) 0.0314(4) Uani 1 1 d . . . . .
N208 N 0.20059(15) 0.82797(10) 0.29602(7) 0.0372(4) Uani 1 1 d . . . . .
N210 N 0.17967(16) 0.72182(11) 0.31274(7) 0.0383(4) Uani 1 1 d . . . . .
N214 N -0.12633(15) 0.76232(9) 0.13451(6) 0.0329(4) Uani 1 1 d . . . . .
N216 N -0.24802(15) 0.73285(10) 0.18209(7) 0.0339(4) Uani 1 1 d . . . . .
C2A C -0.09972(16) 0.67990(11) 0.27682(7) 0.0286(4) Uani 1 1 d . . . . .
C3A C -0.12096(18) 0.61427(11) 0.25668(8) 0.0329(4) Uani 1 1 d . . . . .
C4A C -0.1782(2) 0.54182(12) 0.27049(11) 0.0470(6) Uani 1 1 d . . . . .
H4AA H -0.1644 0.5374 0.3071 0.056 Uiso 1 1 calc R . . . .
H4AB H -0.2574 0.5304 0.2596 0.056 Uiso 1 1 calc R . . . .
C6A C -0.0860(2) 0.53117(12) 0.20278(11) 0.0488(6) Uani 1 1 d . . . . .
H6AA H -0.1373 0.5170 0.1712 0.059 Uiso 1 1 calc R . . . .
H6AB H -0.0181 0.5199 0.1989 0.059 Uiso 1 1 calc R . . . .
C7A C -0.06341(18) 0.60750(11) 0.21585(8) 0.0331(4) Uani 1 1 d . . . . .
C8A C 0.00752(17) 0.66551(11) 0.20255(7) 0.0290(4) Uani 1 1 d . . . . .
C9A C -0.13264(17) 0.70007(11) 0.32310(7) 0.0301(4) Uani 1 1 d . . . . .
C10A C -0.2093(2) 0.65380(14) 0.34792(9) 0.0421(5) Uani 1 1 d . . . . .
H10C H -0.2434 0.6078 0.3338 0.051 Uiso 1 1 calc R . . . .
C11A C -0.2359(2) 0.67402(16) 0.39248(10) 0.0506(6) Uani 1 1 d . . . . .
H11F H -0.2869 0.6416 0.4089 0.061 Uiso 1 1 calc R . . . .
C12A C -0.1891(2) 0.74094(16) 0.41320(9) 0.0498(6) Uani 1 1 d . . . . .
H12D H -0.2070 0.7544 0.4440 0.060 Uiso 1 1 calc R . . . .
C13A C -0.1161(2) 0.78830(15) 0.38894(9) 0.0460(6) Uani 1 1 d . . . . .
H13A H -0.0851 0.8348 0.4026 0.055 Uiso 1 1 calc R . . . .
C14A C -0.08786(19) 0.76777(12) 0.34451(8) 0.0367(5) Uani 1 1 d . . . . .
H14A H -0.0369 0.8006 0.3283 0.044 Uiso 1 1 calc R . . . .
C15A C 0.08805(19) 0.66657(11) 0.16918(8) 0.0338(4) Uani 1 1 d . . . . .
C16A C 0.1926(2) 0.71246(14) 0.17757(10) 0.0450(6) Uani 1 1 d . . . . .
H16A H 0.2140 0.7448 0.2058 0.054 Uiso 1 1 calc R . . . .
C17A C 0.2657(3) 0.71118(18) 0.14483(13) 0.0632(8) Uani 1 1 d . . . . .
H17A H 0.3368 0.7426 0.1508 0.076 Uiso 1 1 calc R . . . .
C18A C 0.2358(3) 0.66449(19) 0.10359(13) 0.0698(9) Uani 1 1 d . . . . .
H18A H 0.2859 0.6644 0.0811 0.084 Uiso 1 1 calc R . . . .
C19A C 0.1337(3) 0.61834(16) 0.09509(11) 0.0595(8) Uani 1 1 d . . . . .
H19A H 0.1137 0.5856 0.0672 0.071 Uiso 1 1 calc R . . . .
C20A C 0.0599(2) 0.61944(13) 0.12707(9) 0.0433(5) Uani 1 1 d . . . . .
H20A H -0.0110 0.5878 0.1205 0.052 Uiso 1 1 calc R . . . .
C202 C 0.16272(19) 0.88970(12) 0.22004(9) 0.0382(5) Uani 1 1 d . . . . .
C203 C 0.2244(2) 0.94428(14) 0.19604(12) 0.0542(7) Uani 1 1 d . . . . .
H203 H 0.2809 0.9803 0.2148 0.065 Uiso 1 1 calc R . . . .
C204 C 0.2030(3) 0.94583(15) 0.14495(13) 0.0614(8) Uani 1 1 d . . . . .
H204 H 0.2451 0.9826 0.1279 0.074 Uiso 1 1 calc R . . . .
C205 C 0.1200(2) 0.89343(14) 0.11870(11) 0.0503(6) Uani 1 1 d . . . . .
H205 H 0.1017 0.8947 0.0835 0.060 Uiso 1 1 calc R . . . .
C206 C 0.06327(19) 0.83881(12) 0.14425(8) 0.0363(5) Uani 1 1 d . . . . .
C207 C 0.1783(2) 0.89028(12) 0.27621(9) 0.0419(5) Uani 1 1 d . . . . .
H20B H 0.2392 0.9315 0.2897 0.050 Uiso 1 1 calc R . . . .
H20C H 0.1121 0.8953 0.2881 0.050 Uiso 1 1 calc R . . . .
C209 C 0.12973(17) 0.76334(12) 0.28626(8) 0.0316(4) Uani 1 1 d . . . . .
C211 C 0.2791(2) 0.76040(16) 0.33802(10) 0.0498(6) Uani 1 1 d . . . . .
H211 H 0.3288 0.7427 0.3590 0.060 Uiso 1 1 calc R . . . .
C212 C 0.2925(2) 0.82636(16) 0.32774(10) 0.0486(6) Uani 1 1 d . . . . .
H212 H 0.3533 0.8650 0.3398 0.058 Uiso 1 1 calc R . . . .
C213 C -0.0232(2) 0.77956(12) 0.11531(8) 0.0372(5) Uani 1 1 d . . . . .
H21A H -0.0351 0.7917 0.0800 0.045 Uiso 1 1 calc R . . . .
H21B H 0.0029 0.7378 0.1158 0.045 Uiso 1 1 calc R . . . .
C215 C -0.13949(17) 0.74750(10) 0.18258(7) 0.0280(4) Uani 1 1 d . . . . .
C217 C -0.3002(2) 0.73783(14) 0.13460(9) 0.0452(6) Uani 1 1 d . . . . .
H217 H -0.3760 0.7296 0.1250 0.054 Uiso 1 1 calc R . . . .
C218 C -0.2242(2) 0.75635(13) 0.10494(9) 0.0442(6) Uani 1 1 d . . . . .
H218 H -0.2353 0.7640 0.0702 0.053 Uiso 1 1 calc R . . . .
C219 C 0.1382(2) 0.64578(15) 0.31417(11) 0.0517(6) Uani 1 1 d . . . . .
H21C H 0.1501 0.6238 0.2837 0.078 Uiso 1 1 calc GR . . . .
H21D H 0.0604 0.6326 0.3162 0.078 Uiso 1 1 calc GR . . . .
H21E H 0.1765 0.6302 0.3435 0.078 Uiso 1 1 calc GR . . . .
C220 C -0.30718(19) 0.71502(15) 0.22428(10) 0.0466(6) Uani 1 1 d . . . . .
H22A H -0.2672 0.7451 0.2538 0.070 Uiso 1 1 calc GR . . . .
H22B H -0.3151 0.6662 0.2314 0.070 Uiso 1 1 calc GR . . . .
H22C H -0.3791 0.7218 0.2161 0.070 Uiso 1 1 calc GR . . . .
F96 F 0.7260(3) 0.25727(16) 0.39337(15) 0.1411(13) Uani 1 1 d . U . . .
F97 F 0.6982(2) 0.23489(17) 0.29304(14) 0.1380(13) Uani 1 1 d . U . . .
C90 C 0.7447(3) 0.20190(19) 0.37324(14) 0.0687(9) Uani 1 1 d . . . . .
C91 C 0.7302(2) 0.19024(19) 0.32283(13) 0.0645(8) Uani 1 1 d . . . . .
C92 C 0.7489(3) 0.1323(2) 0.30306(14) 0.0834(13) Uani 1 1 d . . . . .
H92 H 0.7396 0.1234 0.2678 0.100 Uiso 1 1 calc R . . . .
C93 C 0.7814(3) 0.0873(2) 0.3352(3) 0.0994(17) Uani 1 1 d . . . . .
H93 H 0.7945 0.0468 0.3220 0.119 Uiso 1 1 calc R . . . .
C94 C 0.7949(4) 0.0999(3) 0.3850(3) 0.1079(19) Uani 1 1 d . . . . .
H94 H 0.8166 0.0681 0.4069 0.130 Uiso 1 1 calc R . . . .
C95 C 0.7779(3) 0.1573(3) 0.40383(15) 0.0921(14) Uani 1 1 d . . . . .
H95 H 0.7893 0.1666 0.4391 0.110 Uiso 1 1 calc R . . . .
F401 F 0.5714(5) 0.43678(18) 0.65613(15) 0.0741(15) Uani 0.5 1 d D U P A 1
F402 F 0.6169(4) 0.3819(2) 0.71614(18) 0.0868(17) Uani 0.5 1 d D U P A 1
F403 F 0.4611(4) 0.3928(3) 0.7047(2) 0.095(2) Uani 0.5 1 d D U P A 1
F404 F 0.3596(3) 0.12938(12) 0.71196(9) 0.0945(11) Uani 0.898(4) 1 d D U P B 1
F405 F 0.42979(19) 0.07786(10) 0.66222(11) 0.0760(8) Uani 0.898(4) 1 d D U P B
1
F406 F 0.27501(17) 0.08987(12) 0.64103(10) 0.0835(9) Uani 0.898(4) 1 d D U P B
1
F407 F 0.8933(2) 0.43063(14) 0.56260(16) 0.0792(12) Uani 0.684(6) 1 d D U P C 1
F408 F 0.9490(5) 0.3970(2) 0.50074(14) 0.113(2) Uani 0.684(6) 1 d D U P C 1
F409 F 1.0076(3) 0.37741(19) 0.5752(2) 0.1104(19) Uani 0.684(6) 1 d D U P C 1
F410 F 0.7250(4) 0.06504(17) 0.5284(3) 0.0779(15) Uani 0.693(15) 1 d D U P D 1
F411 F 0.8913(4) 0.1208(3) 0.52853(18) 0.0661(12) Uani 0.693(15) 1 d D U P D 1
F412 F 0.8268(6) 0.1088(3) 0.59772(12) 0.0668(14) Uani 0.693(15) 1 d D U P D 1
F413 F 0.3101(4) 0.4458(2) 0.51839(12) 0.0724(12) Uani 0.695(8) 1 d D U P E 1
F414 F 0.2230(3) 0.4049(3) 0.4472(3) 0.116(2) Uani 0.695(8) 1 d D U P E 1
F415 F 0.3386(4) 0.50498(16) 0.45634(17) 0.0768(12) Uani 0.695(8) 1 d D U P E 1
F416 F 0.6018(6) 0.3673(3) 0.3426(2) 0.119(2) Uani 0.603(8) 1 d D U P F 1
F417 F 0.7188(3) 0.4389(3) 0.39382(17) 0.1030(18) Uani 0.603(8) 1 d D U P F 1
F418 F 0.5997(5) 0.4730(3) 0.3510(3) 0.109(2) Uani 0.603(8) 1 d D U P F 1
F419 F 0.0826(5) 0.1278(3) 0.4598(3) 0.077(2) Uani 0.5 1 d D U P G 1
F420 F 0.1273(5) 0.0551(3) 0.50712(17) 0.0726(19) Uani 0.5 1 d D U P G 1
F421 F 0.0723(4) 0.0252(2) 0.4311(2) 0.0813(18) Uani 0.5 1 d D U P G 1
F422 F 0.5087(4) 0.1085(3) 0.3464(2) 0.109(3) Uani 0.5 1 d D U P H 1
F423 F 0.3420(4) 0.0609(2) 0.31997(14) 0.0726(13) Uani 0.5 1 d D U P H 1
F424 F 0.4250(6) 0.0067(3) 0.3671(2) 0.1065(18) Uani 0.5 1 d D U P H 1
F501 F 0.5032(5) 0.3763(3) 0.72402(14) 0.0822(18) Uani 0.5 1 d D U P A 2
F502 F 0.5046(5) 0.4298(2) 0.65769(18) 0.0790(16) Uani 0.5 1 d D U P A 2
F503 F 0.6422(3) 0.4011(2) 0.6885(2) 0.0862(17) Uani 0.5 1 d D U P A 2
F504 F 0.3502(16) 0.0677(4) 0.6340(5) 0.082(5) Uani 0.102(4) 1 d D U P B 2
F505 F 0.2882(11) 0.1209(7) 0.6847(7) 0.077(5) Uani 0.102(4) 1 d D U P B 2
F506 F 0.4449(10) 0.1106(8) 0.7030(6) 0.085(5) Uani 0.102(4) 1 d D U P B 2
F507 F 1.0122(4) 0.3646(4) 0.5280(4) 0.085(2) Uani 0.316(6) 1 d D U P C 2
F508 F 0.9531(8) 0.4092(4) 0.5839(2) 0.110(4) Uani 0.316(6) 1 d D U P C 2
F509 F 0.9028(6) 0.4197(4) 0.5081(4) 0.106(3) Uani 0.316(6) 1 d D U P C 2
F510 F 0.8568(10) 0.1209(5) 0.5966(3) 0.059(3) Uani 0.307(15) 1 d D U P D 2
F511 F 0.7078(6) 0.0668(4) 0.5530(7) 0.100(4) Uani 0.307(15) 1 d D U P D 2
F512 F 0.8512(14) 0.0987(7) 0.5184(4) 0.089(3) Uani 0.307(15) 1 d D U P D 2
F513 F 0.2842(8) 0.4714(7) 0.4336(4) 0.100(3) Uani 0.305(8) 1 d D U P E 2
F514 F 0.3341(7) 0.4733(6) 0.5121(3) 0.093(3) Uani 0.305(8) 1 d D U P E 2
F515 F 0.2247(4) 0.3852(3) 0.4746(4) 0.079(2) Uani 0.305(8) 1 d D U P E 2
F516 F 0.6841(8) 0.4799(4) 0.3859(3) 0.141(4) Uani 0.397(8) 1 d D U P F 2
F517 F 0.5446(7) 0.4353(5) 0.33383(18) 0.090(2) Uani 0.397(8) 1 d D U P F 2
F518 F 0.6508(7) 0.3765(4) 0.3555(3) 0.082(2) Uani 0.397(8) 1 d D U P F 2
F519 F 0.1141(5) 0.0340(3) 0.4936(2) 0.083(2) Uani 0.5 1 d D U P G 2
F520 F 0.0628(4) 0.0563(3) 0.41850(19) 0.093(2) Uani 0.5 1 d D U P G 2
F521 F 0.0985(4) 0.1331(3) 0.4770(2) 0.0615(16) Uani 0.5 1 d D U P G 2
F522 F 0.3576(5) 0.0254(3) 0.3332(3) 0.131(3) Uani 0.5 1 d D U P H 2
F523 F 0.5111(5) 0.0461(3) 0.37885(19) 0.1068(17) Uani 0.5 1 d D U P H 2
F524 F 0.4776(4) 0.1242(3) 0.33518(19) 0.0689(14) Uani 0.5 1 d D U P H 2
C401 C 0.48217(16) 0.25088(10) 0.56931(7) 0.0268(4) Uani 1 1 d . . . . .
C402 C 0.51080(16) 0.31274(11) 0.59925(8) 0.0294(4) Uani 1 1 d . . . . .
H402 H 0.5407 0.3557 0.5849 0.035 Uiso 1 1 calc R . . . .
C403 C 0.49684(17) 0.31322(11) 0.64941(8) 0.0332(4) Uani 1 1 d D . . . .
C404 C 0.45237(19) 0.25206(12) 0.67165(8) 0.0362(5) Uani 1 1 d . . . . .
H404 H 0.4418 0.2525 0.7058 0.043 Uiso 1 1 calc R . . . .
C405 C 0.42360(18) 0.19019(11) 0.64294(8) 0.0343(4) Uani 1 1 d D . . . .
C406 C 0.43943(17) 0.18972(11) 0.59301(8) 0.0306(4) Uani 1 1 d . . . . .
H406 H 0.4205 0.1463 0.5744 0.037 Uiso 1 1 calc R . . . .
C407 C 0.5357(2) 0.38035(13) 0.68041(8) 0.0440(6) Uani 1 1 d D . . . .
C408 C 0.3751(2) 0.12244(13) 0.66528(9) 0.0473(6) Uani 1 1 d D . . . .
C409 C 0.63881(17) 0.24920(11) 0.52124(7) 0.0291(4) Uani 1 1 d . . . . .
C410 C 0.72533(17) 0.31046(12) 0.52720(8) 0.0330(4) Uani 1 1 d . . . . .
H410 H 0.7103 0.3538 0.5227 0.040 Uiso 1 1 calc R . . . .
C411 C 0.83288(18) 0.31018(13) 0.53958(9) 0.0410(5) Uani 1 1 d D . . . .
C412 C 0.8582(2) 0.24832(15) 0.54705(10) 0.0455(6) Uani 1 1 d . . . . .
H412 H 0.9313 0.2479 0.5555 0.055 Uiso 1 1 calc R . . . .
C413 C 0.7743(2) 0.18721(13) 0.54189(9) 0.0420(5) Uani 1 1 d D . . . .
C414 C 0.66663(19) 0.18717(12) 0.52906(8) 0.0343(4) Uani 1 1 d . . . . .
H414 H 0.6108 0.1441 0.5255 0.041 Uiso 1 1 calc R . . . .
C415 C 0.9222(2) 0.37728(16) 0.54270(11) 0.0577(7) Uani 1 1 d D . . . .
C416 C 0.8008(2) 0.12013(16) 0.55024(10) 0.0577(7) Uani 1 1 d D . . . .
C417 C 0.49779(16) 0.31847(10) 0.48215(7) 0.0275(4) Uani 1 1 d . . . . .
C418 C 0.42065(17) 0.35219(11) 0.48993(8) 0.0309(4) Uani 1 1 d . . . . .
H418 H 0.3778 0.3376 0.5158 0.037 Uiso 1 1 calc R . . . .
C419 C 0.40423(19) 0.40651(12) 0.46109(9) 0.0375(5) Uani 1 1 d D . . . .
C420 C 0.4655(2) 0.42939(13) 0.42326(9) 0.0437(5) Uani 1 1 d . . . . .
H420 H 0.4552 0.4666 0.4037 0.052 Uiso 1 1 calc R . . . .
C421 C 0.5421(2) 0.39682(12) 0.41459(9) 0.0418(5) Uani 1 1 d D . . . .
C422 C 0.55701(18) 0.34232(11) 0.44302(8) 0.0337(4) Uani 1 1 d . . . . .
H422 H 0.6093 0.3203 0.4357 0.040 Uiso 1 1 calc R . . . .
C423 C 0.3170(2) 0.43815(13) 0.47002(10) 0.0521(6) Uani 1 1 d D . . . .
C424 C 0.6105(3) 0.42036(16) 0.37443(11) 0.0717(10) Uani 1 1 d D . . . .
C425 C 0.43035(17) 0.18300(10) 0.47762(8) 0.0288(4) Uani 1 1 d . . . . .
C426 C 0.32076(17) 0.15733(11) 0.48325(8) 0.0325(4) Uani 1 1 d . . . . .
H426 H 0.2957 0.1764 0.5100 0.039 Uiso 1 1 calc R . . . .
C427 C 0.24719(18) 0.10503(12) 0.45131(9) 0.0382(5) Uani 1 1 d D . . . .
C428 C 0.2800(2) 0.07635(13) 0.41167(9) 0.0440(6) Uani 1 1 d . . . . .
H428 H 0.2301 0.0407 0.3896 0.053 Uiso 1 1 calc R . . . .
C429 C 0.3875(2) 0.10094(12) 0.40494(9) 0.0438(6) Uani 1 1 d D . . . .
C430 C 0.46117(18) 0.15279(11) 0.43741(8) 0.0349(5) Uani 1 1 d . . . . .
H430 H 0.5347 0.1680 0.4320 0.042 Uiso 1 1 calc R . . . .
C431 C 0.1318(2) 0.07991(13) 0.46082(10) 0.0500(6) Uani 1 1 d D . . . .
C432 C 0.4248(2) 0.07171(16) 0.36187(12) 0.0738(11) Uani 1 1 d D . . . .
B400 B 0.51177(18) 0.25036(12) 0.51221(8) 0.0265(4) Uani 1 1 d . . . . .
F601 F 0.1737(4) 0.3550(3) 0.04413(17) 0.110(2) Uani 0.655(5) 1 d D U P I 1
F602 F 0.1295(2) 0.3798(2) -0.03144(12) 0.0729(11) Uani 0.655(5) 1 d D U P I 1
F603 F 0.2208(3) 0.4582(2) 0.02150(17) 0.1090(16) Uani 0.655(5) 1 d D U P I 1
F604 F 0.4725(6) 0.4281(3) -0.14209(17) 0.109(3) Uani 0.5 1 d D U P J 1
F605 F 0.4802(6) 0.5181(2) -0.0979(3) 0.108(2) Uani 0.5 1 d D U P J 1
F606 F 0.6089(3) 0.4742(3) -0.0877(2) 0.113(2) Uani 0.5 1 d D U P J 1
F607 F 0.15887(15) 0.02744(11) 0.02486(8) 0.0745(5) Uani 1 1 d . U . . .
F608 F 0.08757(14) 0.09728(11) -0.01259(10) 0.0879(7) Uani 1 1 d . U . . .
F609 F 0.09457(17) 0.00518(12) -0.05178(8) 0.0967(8) Uani 1 1 d . U . . .
F610 F 0.3675(6) 0.0481(3) -0.1622(2) 0.0857(19) Uani 0.587(15) 1 d D U P K 1
F611 F 0.4291(8) 0.1572(3) -0.1681(2) 0.0842(18) Uani 0.587(15) 1 d D U P K 1
F612 F 0.5271(3) 0.1032(5) -0.13088(17) 0.0886(19) Uani 0.587(15) 1 d D U P K 1
F613 F 0.4714(4) 0.4027(3) 0.19231(19) 0.0857(15) Uani 0.5 1 d D U P L 1
F614 F 0.6376(4) 0.4195(3) 0.1911(3) 0.108(3) Uani 0.5 1 d D U P L 1
F615 F 0.5572(7) 0.3593(3) 0.24811(13) 0.124(2) Uani 0.5 1 d D U P L 1
F616 F 0.4296(5) 0.1032(3) 0.21976(18) 0.0918(17) Uani 0.5 1 d D U P M 1
F617 F 0.5671(3) 0.0987(2) 0.1894(2) 0.0766(12) Uani 0.5 1 d D U P M 1
F618 F 0.4152(5) 0.0610(2) 0.14765(19) 0.093(2) Uani 0.5 1 d D U P M 1
F619 F 0.8328(2) 0.47000(13) 0.07705(13) 0.0633(9) Uani 0.717(8) 1 d D U P N 1
F620 F 0.9468(4) 0.4579(2) 0.03238(15) 0.1022(18) Uani 0.717(8) 1 d D U P N 1
F621 F 0.9487(4) 0.4222(2) 0.10710(14) 0.0858(14) Uani 0.717(8) 1 d D U P N 1
F622 F 0.9224(5) 0.1969(4) -0.0100(3) 0.0919(19) Uani 0.533(11) 1 d D U P O 1
F623 F 0.8843(7) 0.1615(4) 0.05898(16) 0.103(2) Uani 0.533(11) 1 d D U P O 1
F624 F 0.7722(4) 0.1199(3) -0.0077(4) 0.104(2) Uani 0.533(11) 1 d D U P O 1
F701 F 0.1592(6) 0.4255(5) -0.0173(3) 0.119(3) Uani 0.345(5) 1 d D U P I 2
F702 F 0.2060(6) 0.3922(4) 0.05424(19) 0.080(2) Uani 0.345(5) 1 d D U P I 2
F703 F 0.1273(4) 0.3189(3) -0.0035(3) 0.106(3) Uani 0.345(5) 1 d D U P I 2
F704 F 0.5292(5) 0.52201(19) -0.0914(2) 0.0786(17) Uani 0.5 1 d D U P J 2
F705 F 0.5788(5) 0.4360(3) -0.1148(2) 0.1058(19) Uani 0.5 1 d D U P J 2
F706 F 0.4226(4) 0.4416(3) -0.14094(14) 0.0865(19) Uani 0.5 1 d D U P J 2
F710 F 0.4701(8) 0.1604(3) -0.1594(3) 0.082(3) Uani 0.413(15) 1 d D U P K 2
F711 F 0.4893(11) 0.0665(7) -0.1316(3) 0.111(3) Uani 0.413(15) 1 d D U P K 2
F712 F 0.3393(6) 0.0693(6) -0.1706(2) 0.087(3) Uani 0.413(15) 1 d D U P K 2
F713 F 0.6319(4) 0.3729(2) 0.24038(14) 0.0703(11) Uani 0.5 1 d D U P L 2
F714 F 0.4765(4) 0.3869(4) 0.2190(3) 0.132(3) Uani 0.5 1 d D U P L 2
F715 F 0.6072(5) 0.4290(2) 0.17850(18) 0.086(2) Uani 0.5 1 d D U P L 2
F716 F 0.4770(6) 0.0671(2) 0.15191(19) 0.0940(19) Uani 0.5 1 d D U P M 2
F717 F 0.3720(3) 0.0950(2) 0.1940(2) 0.0842(15) Uani 0.5 1 d D U P M 2
F718 F 0.5344(5) 0.1207(3) 0.2236(2) 0.127(2) Uani 0.5 1 d D U P M 2
F719 F 0.9871(4) 0.4272(5) 0.0504(4) 0.080(3) Uani 0.283(8) 1 d D U P N 2
F720 F 0.9078(9) 0.4281(5) 0.1127(2) 0.097(4) Uani 0.283(8) 1 d D U P N 2
F721 F 0.8571(8) 0.4735(3) 0.0457(5) 0.118(4) Uani 0.283(8) 1 d D U P N 2
F722 F 0.8124(10) 0.1272(4) 0.0481(3) 0.114(3) Uani 0.467(11) 1 d D U P O 2
F723 F 0.7788(6) 0.1369(4) -0.0287(3) 0.097(2) Uani 0.467(11) 1 d D U P O 2
F724 F 0.9341(4) 0.1899(5) 0.0078(4) 0.114(3) Uani 0.467(11) 1 d D U P O 2
C601 C 0.45287(17) 0.32370(11) 0.00181(7) 0.0301(4) Uani 1 1 d . . . . .
C602 C 0.35746(19) 0.33299(13) 0.01502(8) 0.0372(5) Uani 1 1 d . . . . .
H602 H 0.3240 0.3056 0.0401 0.045 Uiso 1 1 calc R . . . .
C603 C 0.3101(2) 0.38123(14) -0.00745(9) 0.0471(6) Uani 1 1 d D . . . .
C604 C 0.3561(2) 0.42201(14) -0.04379(10) 0.0506(6) Uani 1 1 d . . . . .
H604 H 0.3237 0.4549 -0.0591 0.061 Uiso 1 1 calc R . . . .
C605 C 0.4506(2) 0.41401(13) -0.05754(9) 0.0455(6) Uani 1 1 d D . . . .
C606 C 0.49779(19) 0.36563(11) -0.03516(8) 0.0356(5) Uani 1 1 d . . . . .
H606 H 0.5626 0.3610 -0.0454 0.043 Uiso 1 1 calc R . . . .
C607 C 0.2051(3) 0.38685(18) 0.00661(11) 0.0723(10) Uani 1 1 d D . . . .
C608 C 0.4987(3) 0.45571(15) -0.09847(12) 0.0665(8) Uani 1 1 d D . . . .
C609 C 0.42512(17) 0.19154(11) -0.01100(8) 0.0308(4) Uani 1 1 d . . . . .
C610 C 0.32420(17) 0.15079(11) -0.00017(8) 0.0333(4) Uani 1 1 d . . . . .
H610 H 0.3009 0.1607 0.0302 0.040 Uiso 1 1 calc R . . . .
C611 C 0.25746(19) 0.09640(12) -0.03269(9) 0.0389(5) Uani 1 1 d . . . . .
C612 C 0.2881(2) 0.08016(13) -0.07756(10) 0.0443(6) Uani 1 1 d . . . . .
H612 H 0.2425 0.0429 -0.0996 0.053 Uiso 1 1 calc R . . . .
C613 C 0.3871(2) 0.11988(12) -0.08924(9) 0.0413(5) Uani 1 1 d D . . . .
C614 C 0.45337(18) 0.17449(11) -0.05667(8) 0.0349(5) Uani 1 1 d . . . . .
H614 H 0.5203 0.2012 -0.0658 0.042 Uiso 1 1 calc R . . . .
C615 C 0.1499(2) 0.05639(14) -0.01891(11) 0.0498(6) Uani 1 1 d . . . . .
C616 C 0.4235(2) 0.10545(14) -0.13743(10) 0.0562(7) Uani 1 1 d D . . . .
C617 C 0.48916(16) 0.25251(11) 0.08379(8) 0.0294(4) Uani 1 1 d . . . . .
C618 C 0.51149(18) 0.31144(12) 0.11623(8) 0.0343(4) Uani 1 1 d . . . . .
H618 H 0.5185 0.3556 0.1025 0.041 Uiso 1 1 calc R . . . .
C619 C 0.52378(19) 0.30722(14) 0.16812(9) 0.0416(5) Uani 1 1 d D . . . .
C620 C 0.51174(19) 0.24361(14) 0.18934(9) 0.0428(5) Uani 1 1 d . . . . .
H620 H 0.5211 0.2407 0.2247 0.051 Uiso 1 1 calc R . . . .
C621 C 0.48590(17) 0.18468(13) 0.15802(8) 0.0387(5) Uani 1 1 d D . . . .
C622 C 0.47554(16) 0.18894(12) 0.10621(8) 0.0331(4) Uani 1 1 d . . . . .
H622 H 0.4587 0.1474 0.0856 0.040 Uiso 1 1 calc R . . . .
C623 C 0.5532(3) 0.37245(17) 0.20081(10) 0.0654(8) Uani 1 1 d D . . . .
C624 C 0.4723(2) 0.11539(15) 0.18010(9) 0.0548(7) Uani 1 1 d D . . . .
C625 C 0.62967(17) 0.27511(11) 0.02364(7) 0.0302(4) Uani 1 1 d . . . . .
C626 C 0.70180(17) 0.34115(12) 0.03844(8) 0.0344(5) Uani 1 1 d . . . . .
H626 H 0.6732 0.3787 0.0441 0.041 Uiso 1 1 calc R . . . .
C627 C 0.81351(18) 0.35363(14) 0.04508(8) 0.0428(6) Uani 1 1 d D . . . .
C628 C 0.8587(2) 0.30070(17) 0.03638(10) 0.0502(6) Uani 1 1 d . . . . .
H628 H 0.9352 0.3093 0.0403 0.060 Uiso 1 1 calc R . . . .
C629 C 0.7898(2) 0.23498(15) 0.02178(9) 0.0472(6) Uani 1 1 d D . . . .
C630 C 0.67726(19) 0.22244(13) 0.01595(8) 0.0371(5) Uani 1 1 d . . . . .
H630 H 0.6318 0.1766 0.0064 0.045 Uiso 1 1 calc R . . . .
C631 C 0.8872(2) 0.42343(17) 0.06415(10) 0.0596(8) Uani 1 1 d D . . . .
C632 C 0.8360(3) 0.1764(2) 0.01478(12) 0.0732(10) Uani 1 1 d D . . . .
B600 B 0.49861(18) 0.26037(12) 0.02427(9) 0.0282(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N101 2.2423(17) . ?
Rh1 C2 2.029(2) . ?
Rh1 C8 2.024(2) . ?
Rh1 C109 2.049(2) . ?
Rh1 C115 2.063(2) . ?
O5 C4 1.439(3) . ?
O5 C6 1.438(3) . ?
N101 C102 1.354(3) . ?
N101 C106 1.343(3) . ?
N108 C107 1.455(3) . ?
N108 C109 1.352(3) . ?
N108 C112 1.378(3) . ?
N110 C109 1.351(3) . ?
N110 C111 1.384(3) . ?
N110 C119 1.457(4) . ?
N114 C113 1.455(3) . ?
N114 C115 1.362(3) . ?
N114 C118 1.381(3) . ?
N116 C115 1.351(3) . ?
N116 C117 1.379(3) . ?
N116 C120 1.457(3) . ?
C2 C3 1.354(3) . ?
C2 C9 1.469(3) . ?
C3 C4 1.508(3) . ?
C3 C7 1.433(3) . ?
C6 C7 1.509(3) . ?
C7 C8 1.345(3) . ?
C8 C15 1.466(3) . ?
C9 C10 1.411(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.382(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.392(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.396(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.373(5) . ?
C19 C20 1.383(4) . ?
C102 C103 1.380(3) . ?
C102 C107 1.494(3) . ?
C103 C104 1.368(4) . ?
C104 C105 1.378(4) . ?
C105 C106 1.391(4) . ?
C106 C113 1.500(3) . ?
C111 C112 1.331(4) . ?
C117 C118 1.326(4) . ?
Rh1A N201 2.2088(17) . ?
Rh1A C2A 2.022(2) . ?
Rh1A C8A 2.012(2) . ?
Rh1A C209 2.043(2) . ?
Rh1A C215 2.066(2) . ?
O5A C4A 1.440(3) . ?
O5A C6A 1.432(3) . ?
N201 C202 1.351(3) . ?
N201 C206 1.350(3) . ?
N208 C207 1.454(3) . ?
N208 C209 1.356(3) . ?
N208 C212 1.380(3) . ?
N210 C209 1.350(3) . ?
N210 C211 1.381(3) . ?
N210 C219 1.467(3) . ?
N214 C213 1.456(3) . ?
N214 C215 1.358(3) . ?
N214 C218 1.380(3) . ?
N216 C215 1.356(3) . ?
N216 C217 1.385(3) . ?
N216 C220 1.453(3) . ?
C2A C3A 1.355(3) . ?
C2A C9A 1.463(3) . ?
C3A C4A 1.508(3) . ?
C3A C7A 1.441(3) . ?
C6A C7A 1.501(3) . ?
C7A C8A 1.349(3) . ?
C8A C15A 1.469(3) . ?
C9A C10A 1.405(3) . ?
C9A C14A 1.396(3) . ?
C10A C11A 1.383(3) . ?
C11A C12A 1.379(4) . ?
C12A C13A 1.380(4) . ?
C13A C14A 1.392(3) . ?
C15A C16A 1.393(3) . ?
C15A C20A 1.406(3) . ?
C16A C17A 1.390(4) . ?
C17A C18A 1.382(5) . ?
C18A C19A 1.371(5) . ?
C19A C20A 1.381(4) . ?
C202 C203 1.386(4) . ?
C202 C207 1.501(3) . ?
C203 C204 1.371(5) . ?
C204 C205 1.376(4) . ?
C205 C206 1.385(3) . ?
C206 C213 1.502(3) . ?
C211 C212 1.322(4) . ?
C217 C218 1.331(4) . ?
F96 C90 1.327(4) . ?
F97 C91 1.327(4) . ?
C90 C91 1.355(5) . ?
C90 C95 1.346(6) . ?
C91 C92 1.369(6) . ?
C92 C93 1.372(7) . ?
C93 C94 1.344(8) . ?
C94 C95 1.338(7) . ?
F401 C407 1.315(4) . ?
F402 C407 1.322(4) . ?
F403 C407 1.320(4) . ?
F404 C408 1.315(3) . ?
F405 C408 1.301(3) . ?
F406 C408 1.348(3) . ?
F407 C415 1.358(4) . ?
F408 C415 1.266(4) . ?
F409 C415 1.316(4) . ?
F410 C416 1.318(4) . ?
F411 C416 1.383(4) . ?
F412 C416 1.320(4) . ?
F413 C423 1.331(4) . ?
F414 C423 1.278(4) . ?
F415 C423 1.355(3) . ?
F416 C424 1.328(5) . ?
F417 C424 1.374(4) . ?
F418 C424 1.269(4) . ?
F419 C431 1.295(5) . ?
F420 C431 1.354(4) . ?
F421 C431 1.330(4) . ?
F422 C432 1.259(5) . ?
F423 C432 1.418(5) . ?
F424 C432 1.313(5) . ?
F501 C407 1.300(4) . ?
F502 C407 1.304(4) . ?
F503 C407 1.314(4) . ?
F504 C408 1.310(6) . ?
F505 C408 1.302(6) . ?
F506 C408 1.339(6) . ?
F507 C415 1.374(5) . ?
F508 C415 1.233(5) . ?
F509 C415 1.318(5) . ?
F510 C416 1.358(5) . ?
F511 C416 1.377(6) . ?
F512 C416 1.288(6) . ?
F513 C423 1.288(5) . ?
F514 C423 1.285(5) . ?
F515 C423 1.378(5) . ?
F516 C424 1.301(5) . ?
F517 C424 1.387(5) . ?
F518 C424 1.279(5) . ?
F519 C431 1.281(5) . ?
F520 C431 1.340(4) . ?
F521 C431 1.350(4) . ?
F522 C432 1.247(4) . ?
F523 C432 1.390(5) . ?
F524 C432 1.357(5) . ?
C401 C402 1.399(3) . ?
C401 C406 1.397(3) . ?
C401 B400 1.640(3) . ?
C402 C403 1.391(3) . ?
C403 C404 1.381(3) . ?
C403 C407 1.494(3) . ?
C404 C405 1.381(3) . ?
C405 C406 1.392(3) . ?
C405 C408 1.498(3) . ?
C409 C410 1.398(3) . ?
C409 C414 1.402(3) . ?
C409 B400 1.644(3) . ?
C410 C411 1.395(3) . ?
C411 C412 1.382(4) . ?
C411 C415 1.497(4) . ?
C412 C413 1.378(4) . ?
C413 C414 1.396(3) . ?
C413 C416 1.494(4) . ?
C417 C418 1.397(3) . ?
C417 C422 1.402(3) . ?
C417 B400 1.639(3) . ?
C418 C419 1.396(3) . ?
C419 C420 1.384(4) . ?
C419 C423 1.494(3) . ?
C420 C421 1.381(4) . ?
C421 C422 1.387(3) . ?
C421 C424 1.493(4) . ?
C425 C426 1.401(3) . ?
C425 C430 1.395(3) . ?
C425 B400 1.641(3) . ?
C426 C427 1.390(3) . ?
C427 C428 1.381(3) . ?
C427 C431 1.500(3) . ?
C428 C429 1.382(4) . ?
C429 C430 1.393(3) . ?
C429 C432 1.493(4) . ?
F601 C607 1.258(4) . ?
F602 C607 1.297(4) . ?
F603 C607 1.429(4) . ?
F604 C608 1.254(5) . ?
F605 C608 1.340(5) . ?
F606 C608 1.362(5) . ?
F607 C615 1.329(3) . ?
F608 C615 1.332(4) . ?
F609 C615 1.318(3) . ?
F610 C616 1.292(4) . ?
F611 C616 1.327(4) . ?
F612 C616 1.350(4) . ?
F613 C623 1.364(5) . ?
F614 C623 1.287(5) . ?
F615 C623 1.304(4) . ?
F616 C624 1.268(4) . ?
F617 C624 1.359(4) . ?
F618 C624 1.356(4) . ?
F619 C631 1.390(4) . ?
F620 C631 1.306(4) . ?
F621 C631 1.320(4) . ?
F622 C632 1.353(5) . ?
F623 C632 1.348(5) . ?
F624 C632 1.282(5) . ?
F701 C607 1.244(5) . ?
F702 C607 1.287(5) . ?
F703 C607 1.442(5) . ?
F704 C608 1.277(4) . ?
F705 C608 1.339(5) . ?
F706 C608 1.376(5) . ?
F710 C616 1.291(5) . ?
F711 C616 1.311(5) . ?
F712 C616 1.337(5) . ?
F713 C623 1.373(4) . ?
F714 C623 1.271(5) . ?
F715 C623 1.349(5) . ?
F716 C624 1.244(4) . ?
F717 C624 1.359(4) . ?
F718 C624 1.315(4) . ?
F719 C631 1.382(5) . ?
F720 C631 1.297(6) . ?
F721 C631 1.264(5) . ?
F722 C632 1.341(5) . ?
F723 C632 1.399(5) . ?
F724 C632 1.268(5) . ?
C601 C602 1.398(3) . ?
C601 C606 1.395(3) . ?
C601 B600 1.639(3) . ?
C602 C603 1.392(3) . ?
C603 C604 1.376(4) . ?
C603 C607 1.500(4) . ?
C604 C605 1.383(4) . ?
C605 C606 1.392(3) . ?
C605 C608 1.492(4) . ?
C609 C610 1.405(3) . ?
C609 C614 1.399(3) . ?
C609 B600 1.638(3) . ?
C610 C611 1.392(3) . ?
C611 C612 1.388(4) . ?
C611 C615 1.499(3) . ?
C612 C613 1.387(4) . ?
C613 C614 1.393(3) . ?
C613 C616 1.496(4) . ?
C617 C618 1.397(3) . ?
C617 C622 1.394(3) . ?
C617 B600 1.634(3) . ?
C618 C619 1.394(3) . ?
C619 C620 1.382(4) . ?
C619 C623 1.492(4) . ?
C620 C621 1.375(4) . ?
C621 C622 1.392(3) . ?
C621 C624 1.492(4) . ?
C625 C626 1.402(3) . ?
C625 C630 1.395(3) . ?
C625 B600 1.648(3) . ?
C626 C627 1.388(3) . ?
C627 C628 1.384(4) . ?
C627 C631 1.490(4) . ?
C628 C629 1.382(4) . ?
C629 C630 1.398(3) . ?
C629 C632 1.486(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Rh1 N101 171.69(8) . . ?
C2 Rh1 C109 93.75(8) . . ?
C2 Rh1 C115 93.95(8) . . ?
C8 Rh1 N101 107.12(8) . . ?
C8 Rh1 C2 81.11(9) . . ?
C8 Rh1 C109 92.62(9) . . ?
C8 Rh1 C115 86.16(8) . . ?
C109 Rh1 N101 87.14(8) . . ?
C109 Rh1 C115 171.92(8) . . ?
C115 Rh1 N101 85.59(8) . . ?
C6 O5 C4 108.44(18) . . ?
C102 N101 Rh1 119.01(15) . . ?
C106 N101 Rh1 123.50(15) . . ?
C106 N101 C102 117.34(19) . . ?
C109 N108 C107 122.29(19) . . ?
C109 N108 C112 111.8(2) . . ?
C112 N108 C107 125.8(2) . . ?
C109 N110 C111 110.9(2) . . ?
C109 N110 C119 126.6(2) . . ?
C111 N110 C119 122.4(2) . . ?
C115 N114 C113 126.68(18) . . ?
C115 N114 C118 110.9(2) . . ?
C118 N114 C113 122.4(2) . . ?
C115 N116 C117 111.0(2) . . ?
C115 N116 C120 126.44(19) . . ?
C117 N116 C120 122.5(2) . . ?
C3 C2 Rh1 112.78(15) . . ?
C3 C2 C9 124.95(19) . . ?
C9 C2 Rh1 122.23(15) . . ?
C2 C3 C4 136.7(2) . . ?
C2 C3 C7 115.41(19) . . ?
C7 C3 C4 107.2(2) . . ?
O5 C4 C3 104.43(19) . . ?
O5 C6 C7 104.3(2) . . ?
C3 C7 C6 107.59(19) . . ?
C8 C7 C3 117.5(2) . . ?
C8 C7 C6 134.1(2) . . ?
C7 C8 Rh1 112.11(16) . . ?
C7 C8 C15 125.3(2) . . ?
C15 C8 Rh1 122.55(16) . . ?
C10 C9 C2 121.5(2) . . ?
C14 C9 C2 121.5(2) . . ?
C14 C9 C10 116.9(2) . . ?
C11 C10 C9 121.4(2) . . ?
C12 C11 C10 120.4(2) . . ?
C11 C12 C13 119.5(2) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C9 121.5(2) . . ?
C16 C15 C8 122.4(2) . . ?
C20 C15 C8 119.3(2) . . ?
C20 C15 C16 118.4(2) . . ?
C17 C16 C15 120.0(3) . . ?
C18 C17 C16 120.7(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C19 C20 C15 121.1(3) . . ?
N101 C102 C103 122.7(2) . . ?
N101 C102 C107 117.0(2) . . ?
C103 C102 C107 120.3(2) . . ?
C104 C103 C102 119.5(3) . . ?
C103 C104 C105 118.8(3) . . ?
C104 C105 C106 119.3(3) . . ?
N101 C106 C105 122.4(2) . . ?
N101 C106 C113 118.8(2) . . ?
C105 C106 C113 118.8(2) . . ?
N108 C107 C102 112.5(2) . . ?
N108 C109 Rh1 118.82(16) . . ?
N110 C109 Rh1 135.99(17) . . ?
N110 C109 N108 103.74(19) . . ?
C112 C111 N110 107.2(2) . . ?
C111 C112 N108 106.2(2) . . ?
N114 C113 C106 114.72(19) . . ?
N114 C115 Rh1 121.16(15) . . ?
N116 C115 Rh1 134.84(16) . . ?
N116 C115 N114 103.86(18) . . ?
C118 C117 N116 107.4(2) . . ?
C117 C118 N114 106.7(2) . . ?
C2A Rh1A N201 174.74(7) . . ?
C2A Rh1A C209 93.00(8) . . ?
C2A Rh1A C215 92.41(8) . . ?
C8A Rh1A N201 102.77(7) . . ?
C8A Rh1A C2A 82.20(8) . . ?
C8A Rh1A C209 92.55(8) . . ?
C8A Rh1A C215 89.13(8) . . ?
C209 Rh1A N201 88.52(8) . . ?
C209 Rh1A C215 174.51(8) . . ?
C215 Rh1A N201 86.01(7) . . ?
C6A O5A C4A 110.43(18) . . ?
C202 N201 Rh1A 119.04(15) . . ?
C206 N201 Rh1A 122.86(15) . . ?
C206 N201 C202 118.04(19) . . ?
C209 N208 C207 122.93(18) . . ?
C209 N208 C212 111.5(2) . . ?
C212 N208 C207 125.6(2) . . ?
C209 N210 C211 110.7(2) . . ?
C209 N210 C219 126.1(2) . . ?
C211 N210 C219 123.2(2) . . ?
C215 N214 C213 125.01(18) . . ?
C215 N214 C218 111.6(2) . . ?
C218 N214 C213 123.37(19) . . ?
C215 N216 C217 111.1(2) . . ?
C215 N216 C220 127.24(18) . . ?
C217 N216 C220 121.7(2) . . ?
C3A C2A Rh1A 111.88(15) . . ?
C3A C2A C9A 126.61(19) . . ?
C9A C2A Rh1A 121.47(15) . . ?
C2A C3A C4A 136.2(2) . . ?
C2A C3A C7A 115.37(19) . . ?
C7A C3A C4A 107.70(18) . . ?
O5A C4A C3A 104.43(19) . . ?
O5A C6A C7A 104.71(19) . . ?
C3A C7A C6A 107.84(19) . . ?
C8A C7A C3A 117.86(19) . . ?
C8A C7A C6A 133.5(2) . . ?
C7A C8A Rh1A 110.89(15) . . ?
C7A C8A C15A 125.13(19) . . ?
C15A C8A Rh1A 123.96(15) . . ?
C10A C9A C2A 122.8(2) . . ?
C14A C9A C2A 120.23(19) . . ?
C14A C9A C10A 117.0(2) . . ?
C11A C10A C9A 121.2(2) . . ?
C12A C11A C10A 120.5(2) . . ?
C11A C12A C13A 119.7(2) . . ?
C12A C13A C14A 119.9(2) . . ?
C13A C14A C9A 121.7(2) . . ?
C16A C15A C8A 122.6(2) . . ?
C16A C15A C20A 118.0(2) . . ?
C20A C15A C8A 119.4(2) . . ?
C17A C16A C15A 120.3(3) . . ?
C18A C17A C16A 120.5(3) . . ?
C19A C18A C17A 120.0(3) . . ?
C18A C19A C20A 120.1(3) . . ?
C19A C20A C15A 121.1(3) . . ?
N201 C202 C203 122.0(2) . . ?
N201 C202 C207 117.8(2) . . ?
C203 C202 C207 120.1(2) . . ?
C204 C203 C202 119.4(3) . . ?
C203 C204 C205 119.2(2) . . ?
C204 C205 C206 119.2(3) . . ?
N201 C206 C205 122.2(2) . . ?
N201 C206 C213 118.59(19) . . ?
C205 C206 C213 119.2(2) . . ?
N208 C207 C202 113.66(19) . . ?
N208 C209 Rh1A 118.71(16) . . ?
N210 C209 Rh1A 137.33(17) . . ?
N210 C209 N208 103.79(18) . . ?
C212 C211 N210 107.7(2) . . ?
C211 C212 N208 106.3(2) . . ?
N214 C213 C206 113.96(18) . . ?
N214 C215 Rh1A 121.13(15) . . ?
N216 C215 Rh1A 135.22(15) . . ?
N216 C215 N214 103.65(17) . . ?
C218 C217 N216 107.1(2) . . ?
C217 C218 N214 106.6(2) . . ?
F96 C90 C91 120.7(4) . . ?
F96 C90 C95 118.7(4) . . ?
C95 C90 C91 120.5(4) . . ?
F97 C91 C90 120.0(4) . . ?
F97 C91 C92 120.5(4) . . ?
C90 C91 C92 119.5(3) . . ?
C91 C92 C93 118.7(4) . . ?
C94 C93 C92 120.6(4) . . ?
C95 C94 C93 120.1(4) . . ?
C94 C95 C90 120.5(4) . . ?
C402 C401 B400 121.23(18) . . ?
C406 C401 C402 115.83(18) . . ?
C406 C401 B400 122.51(18) . . ?
C403 C402 C401 121.99(19) . . ?
C402 C403 C407 119.58(19) . . ?
C404 C403 C402 121.0(2) . . ?
C404 C403 C407 119.38(19) . . ?
C403 C404 C405 118.2(2) . . ?
C404 C405 C406 120.7(2) . . ?
C404 C405 C408 120.3(2) . . ?
C406 C405 C408 119.0(2) . . ?
C405 C406 C401 122.27(19) . . ?
F401 C407 F402 104.4(3) . . ?
F401 C407 F403 105.1(4) . . ?
F401 C407 C403 115.9(3) . . ?
F402 C407 C403 112.8(3) . . ?
F403 C407 F402 104.0(3) . . ?
F403 C407 C403 113.4(3) . . ?
F501 C407 F502 107.4(3) . . ?
F501 C407 F503 107.0(3) . . ?
F501 C407 C403 113.8(3) . . ?
F502 C407 F503 106.9(4) . . ?
F502 C407 C403 111.7(3) . . ?
F503 C407 C403 109.8(2) . . ?
F404 C408 F406 103.7(2) . . ?
F404 C408 C405 113.7(2) . . ?
F405 C408 F404 109.2(2) . . ?
F405 C408 F406 104.8(2) . . ?
F405 C408 C405 113.3(2) . . ?
F406 C408 C405 111.3(2) . . ?
F504 C408 F506 105.3(6) . . ?
F504 C408 C405 114.3(5) . . ?
F505 C408 F504 107.1(6) . . ?
F505 C408 F506 105.3(6) . . ?
F505 C408 C405 113.4(5) . . ?
F506 C408 C405 110.6(5) . . ?
C410 C409 C414 115.84(19) . . ?
C410 C409 B400 122.03(18) . . ?
C414 C409 B400 121.75(19) . . ?
C411 C410 C409 122.3(2) . . ?
C410 C411 C415 119.7(2) . . ?
C412 C411 C410 120.7(2) . . ?
C412 C411 C415 119.6(2) . . ?
C413 C412 C411 118.1(2) . . ?
C412 C413 C414 121.4(2) . . ?
C412 C413 C416 118.5(2) . . ?
C414 C413 C416 120.1(2) . . ?
C413 C414 C409 121.6(2) . . ?
F407 C415 C411 111.4(2) . . ?
F408 C415 F407 105.2(3) . . ?
F408 C415 F409 111.3(3) . . ?
F408 C415 C411 114.1(3) . . ?
F409 C415 F407 100.8(3) . . ?
F409 C415 C411 113.0(3) . . ?
F507 C415 C411 109.2(3) . . ?
F508 C415 F507 106.1(5) . . ?
F508 C415 F509 110.2(5) . . ?
F508 C415 C411 117.5(4) . . ?
F509 C415 F507 99.7(4) . . ?
F509 C415 C411 112.4(4) . . ?
F410 C416 F411 104.2(3) . . ?
F410 C416 F412 109.4(4) . . ?
F410 C416 C413 113.8(3) . . ?
F411 C416 C413 109.5(3) . . ?
F412 C416 F411 104.7(3) . . ?
F412 C416 C413 114.5(3) . . ?
F510 C416 F511 101.0(5) . . ?
F510 C416 C413 111.2(5) . . ?
F511 C416 C413 110.4(4) . . ?
F512 C416 F510 107.9(5) . . ?
F512 C416 F511 106.6(5) . . ?
F512 C416 C413 118.3(5) . . ?
C418 C417 C422 115.51(19) . . ?
C418 C417 B400 123.38(18) . . ?
C422 C417 B400 120.83(18) . . ?
C419 C418 C417 122.4(2) . . ?
C418 C419 C423 119.5(2) . . ?
C420 C419 C418 120.4(2) . . ?
C420 C419 C423 120.0(2) . . ?
C421 C420 C419 118.4(2) . . ?
C420 C421 C422 120.8(2) . . ?
C420 C421 C424 120.1(2) . . ?
C422 C421 C424 119.1(2) . . ?
C421 C422 C417 122.4(2) . . ?
F413 C423 F415 101.4(3) . . ?
F413 C423 C419 113.0(2) . . ?
F414 C423 F413 108.3(4) . . ?
F414 C423 F415 107.4(3) . . ?
F414 C423 C419 113.9(3) . . ?
F415 C423 C419 112.0(2) . . ?
F513 C423 F515 102.6(4) . . ?
F513 C423 C419 115.6(4) . . ?
F514 C423 F513 111.3(5) . . ?
F514 C423 F515 101.9(5) . . ?
F514 C423 C419 115.1(4) . . ?
F515 C423 C419 108.6(3) . . ?
F416 C424 F417 102.0(4) . . ?
F416 C424 C421 110.5(3) . . ?
F417 C424 C421 110.7(3) . . ?
F418 C424 F416 110.6(4) . . ?
F418 C424 F417 103.8(4) . . ?
F418 C424 C421 117.9(3) . . ?
F516 C424 F517 102.6(4) . . ?
F516 C424 C421 113.3(4) . . ?
F517 C424 C421 107.5(4) . . ?
F518 C424 F516 110.6(5) . . ?
F518 C424 F517 103.3(4) . . ?
F518 C424 C421 117.8(4) . . ?
C426 C425 B400 121.21(18) . . ?
C430 C425 C426 115.48(19) . . ?
C430 C425 B400 122.91(18) . . ?
C427 C426 C425 122.7(2) . . ?
C426 C427 C431 118.9(2) . . ?
C428 C427 C426 120.5(2) . . ?
C428 C427 C431 120.5(2) . . ?
C427 C428 C429 118.1(2) . . ?
C428 C429 C430 121.1(2) . . ?
C428 C429 C432 119.3(2) . . ?
C430 C429 C432 119.6(2) . . ?
C429 C430 C425 122.1(2) . . ?
F419 C431 F420 105.0(4) . . ?
F419 C431 F421 110.0(4) . . ?
F419 C431 C427 114.4(4) . . ?
F420 C431 C427 110.4(3) . . ?
F421 C431 F420 102.9(4) . . ?
F421 C431 C427 113.2(3) . . ?
F519 C431 F520 109.5(4) . . ?
F519 C431 F521 106.0(4) . . ?
F519 C431 C427 114.9(4) . . ?
F520 C431 F521 102.6(4) . . ?
F520 C431 C427 111.9(3) . . ?
F521 C431 C427 111.0(3) . . ?
F422 C432 F423 104.6(4) . . ?
F422 C432 F424 112.8(4) . . ?
F422 C432 C429 117.7(3) . . ?
F423 C432 C429 108.1(3) . . ?
F424 C432 F423 98.7(3) . . ?
F424 C432 C429 112.6(3) . . ?
F522 C432 F523 107.3(4) . . ?
F522 C432 F524 110.3(4) . . ?
F522 C432 C429 118.7(4) . . ?
F523 C432 C429 110.2(3) . . ?
F524 C432 F523 98.5(3) . . ?
F524 C432 C429 110.0(3) . . ?
C401 B400 C409 102.99(15) . . ?
C401 B400 C425 111.54(16) . . ?
C417 B400 C401 112.93(16) . . ?
C417 B400 C409 111.59(16) . . ?
C417 B400 C425 104.84(15) . . ?
C425 B400 C409 113.21(17) . . ?
C602 C601 B600 120.50(19) . . ?
C606 C601 C602 116.1(2) . . ?
C606 C601 B600 123.02(19) . . ?
C603 C602 C601 121.9(2) . . ?
C602 C603 C607 119.6(2) . . ?
C604 C603 C602 120.8(2) . . ?
C604 C603 C607 119.5(2) . . ?
C603 C604 C605 118.5(2) . . ?
C604 C605 C606 120.7(2) . . ?
C604 C605 C608 119.0(2) . . ?
C606 C605 C608 120.3(2) . . ?
C605 C606 C601 122.0(2) . . ?
F601 C607 F602 114.3(4) . . ?
F601 C607 F603 103.1(4) . . ?
F601 C607 C603 116.7(3) . . ?
F602 C607 F603 99.4(3) . . ?
F602 C607 C603 113.5(3) . . ?
F603 C607 C603 107.5(3) . . ?
F701 C607 F702 113.6(5) . . ?
F701 C607 F703 103.0(5) . . ?
F701 C607 C603 118.4(4) . . ?
F702 C607 F703 98.4(4) . . ?
F702 C607 C603 113.3(4) . . ?
F703 C607 C603 107.1(3) . . ?
F604 C608 F605 109.6(4) . . ?
F604 C608 F606 107.7(4) . . ?
F604 C608 C605 117.4(4) . . ?
F605 C608 F606 101.5(4) . . ?
F605 C608 C605 110.2(4) . . ?
F606 C608 C605 109.2(3) . . ?
F704 C608 F705 108.5(4) . . ?
F704 C608 F706 105.5(4) . . ?
F704 C608 C605 117.4(4) . . ?
F705 C608 F706 100.8(4) . . ?
F705 C608 C605 114.4(3) . . ?
F706 C608 C605 108.6(3) . . ?
C610 C609 B600 122.10(19) . . ?
C614 C609 C610 115.81(19) . . ?
C614 C609 B600 121.71(19) . . ?
C611 C610 C609 121.9(2) . . ?
C610 C611 C615 118.6(2) . . ?
C612 C611 C610 121.1(2) . . ?
C612 C611 C615 120.3(2) . . ?
C613 C612 C611 118.1(2) . . ?
C612 C613 C614 120.5(2) . . ?
C612 C613 C616 120.5(2) . . ?
C614 C613 C616 119.0(2) . . ?
C613 C614 C609 122.5(2) . . ?
F607 C615 F608 103.5(3) . . ?
F607 C615 C611 112.8(2) . . ?
F608 C615 C611 112.2(2) . . ?
F609 C615 F607 106.0(2) . . ?
F609 C615 F608 108.2(2) . . ?
F609 C615 C611 113.4(2) . . ?
F610 C616 F611 108.1(4) . . ?
F610 C616 F612 105.6(4) . . ?
F610 C616 C613 115.9(3) . . ?
F611 C616 F612 101.2(4) . . ?
F611 C616 C613 112.4(3) . . ?
F612 C616 C613 112.4(3) . . ?
F710 C616 F711 108.0(5) . . ?
F710 C616 F712 105.7(4) . . ?
F710 C616 C613 114.6(4) . . ?
F711 C616 F712 105.2(4) . . ?
F711 C616 C613 112.0(4) . . ?
F712 C616 C613 110.8(4) . . ?
C618 C617 B600 120.72(19) . . ?
C622 C617 C618 116.16(19) . . ?
C622 C617 B600 122.38(19) . . ?
C619 C618 C617 121.9(2) . . ?
C618 C619 C623 119.3(2) . . ?
C620 C619 C618 120.6(2) . . ?
C620 C619 C623 120.0(2) . . ?
C621 C620 C619 118.3(2) . . ?
C620 C621 C622 121.1(2) . . ?
C620 C621 C624 119.3(2) . . ?
C622 C621 C624 119.6(2) . . ?
C621 C622 C617 121.8(2) . . ?
F613 C623 C619 108.8(3) . . ?
F614 C623 F613 104.4(4) . . ?
F614 C623 F615 113.3(4) . . ?
F614 C623 C619 114.0(4) . . ?
F615 C623 F613 103.7(4) . . ?
F615 C623 C619 111.7(3) . . ?
F713 C623 C619 111.8(3) . . ?
F714 C623 F713 106.8(4) . . ?
F714 C623 F715 108.3(4) . . ?
F714 C623 C619 116.8(4) . . ?
F715 C623 F713 98.8(3) . . ?
F715 C623 C619 112.7(3) . . ?
F616 C624 F617 105.5(3) . . ?
F616 C624 F618 104.4(4) . . ?
F616 C624 C621 119.6(3) . . ?
F617 C624 C621 112.7(2) . . ?
F618 C624 F617 98.9(4) . . ?
F618 C624 C621 113.4(3) . . ?
F716 C624 F717 105.9(4) . . ?
F716 C624 F718 112.8(4) . . ?
F716 C624 C621 116.5(3) . . ?
F717 C624 C621 107.5(3) . . ?
F718 C624 F717 101.2(4) . . ?
F718 C624 C621 111.5(3) . . ?
C626 C625 B600 120.32(19) . . ?
C630 C625 C626 115.7(2) . . ?
C630 C625 B600 123.28(19) . . ?
C627 C626 C625 122.3(2) . . ?
C626 C627 C631 120.6(2) . . ?
C628 C627 C626 120.8(2) . . ?
C628 C627 C631 118.6(2) . . ?
C629 C628 C627 118.3(2) . . ?
C628 C629 C630 120.7(2) . . ?
C628 C629 C632 119.4(2) . . ?
C630 C629 C632 119.8(3) . . ?
C625 C630 C629 122.1(2) . . ?
F619 C631 C627 113.5(2) . . ?
F620 C631 F619 102.1(3) . . ?
F620 C631 F621 109.8(3) . . ?
F620 C631 C627 115.5(3) . . ?
F621 C631 F619 100.8(3) . . ?
F621 C631 C627 113.5(3) . . ?
F719 C631 C627 106.4(4) . . ?
F720 C631 F719 102.7(4) . . ?
F720 C631 C627 111.6(4) . . ?
F721 C631 F719 107.9(5) . . ?
F721 C631 F720 113.7(6) . . ?
F721 C631 C627 113.5(4) . . ?
F622 C632 C629 110.4(4) . . ?
F623 C632 F622 100.4(4) . . ?
F623 C632 C629 110.5(3) . . ?
F624 C632 F622 107.4(4) . . ?
F624 C632 F623 109.3(4) . . ?
F624 C632 C629 117.5(4) . . ?
F722 C632 F723 99.0(4) . . ?
F722 C632 C629 113.6(3) . . ?
F723 C632 C629 108.2(3) . . ?
F724 C632 F722 111.3(5) . . ?
F724 C632 F723 103.3(4) . . ?
F724 C632 C629 119.0(5) . . ?
C601 B600 C625 113.00(17) . . ?
C609 B600 C601 103.93(16) . . ?
C609 B600 C625 112.73(17) . . ?
C617 B600 C601 111.69(17) . . ?
C617 B600 C609 113.40(17) . . ?
C617 B600 C625 102.43(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.107
_oxdiff_exptl_absorpt_empirical_full_min 0.768
